Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3308. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 22-May-2019 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\sg2317\2ndyearlab\sg2317_ni3_optimisation_td.chk Default route: MaxDisk=10GB --------------------------------------------------------- # freq ub3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity --------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,116=2,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; -------------------- [N(CH3)4]+ frequency -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 N 0. 0. 0. C 0.8824 0.8824 0.8824 H 1.48688 1.48688 0.19052 H 0.19052 1.48688 1.48688 H 1.48688 0.19052 1.48688 C -0.8824 -0.8824 0.8824 H -1.48688 -0.19052 1.48688 H -1.48688 -1.48688 0.19052 H -0.19052 -1.48688 1.48688 C -0.8824 0.8824 -0.8824 H -0.19052 1.48688 -1.48688 H -1.48688 0.19052 -1.48688 H -1.48688 1.48688 -0.19052 C 0.8824 -0.8824 -0.8824 H 1.48688 -1.48688 -0.19052 H 0.19052 -1.48688 -1.48688 H 1.48688 -0.19052 -1.48688 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 6 0 0.882400 0.882400 0.882400 3 1 0 1.486883 1.486883 0.190517 4 1 0 0.190517 1.486883 1.486883 5 1 0 1.486883 0.190517 1.486883 6 6 0 -0.882400 -0.882400 0.882400 7 1 0 -1.486883 -0.190517 1.486883 8 1 0 -1.486883 -1.486883 0.190517 9 1 0 -0.190517 -1.486883 1.486883 10 6 0 -0.882400 0.882400 -0.882400 11 1 0 -0.190517 1.486883 -1.486883 12 1 0 -1.486883 0.190517 -1.486883 13 1 0 -1.486883 1.486883 -0.190517 14 6 0 0.882400 -0.882400 -0.882400 15 1 0 1.486883 -1.486883 -0.190517 16 1 0 0.190517 -1.486883 -1.486883 17 1 0 1.486883 -0.190517 -1.486883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.528362 0.000000 3 H 2.111383 1.099773 0.000000 4 H 2.111383 1.099773 1.833338 0.000000 5 H 2.111383 1.099773 1.833338 1.833338 0.000000 6 C 1.528362 2.495804 3.421360 2.670216 2.670216 7 H 2.111383 2.670216 3.652057 2.372202 2.998078 8 H 2.111383 3.421360 4.205540 3.652057 3.652057 9 H 2.111383 2.670216 3.652057 2.998078 2.372202 10 C 1.528362 2.495804 2.670216 2.670216 3.421360 11 H 2.111383 2.670216 2.372202 2.998078 3.652057 12 H 2.111383 3.421360 3.652057 3.652057 4.205540 13 H 2.111383 2.670216 2.998078 2.372202 3.652057 14 C 1.528362 2.495804 2.670216 3.421360 2.670216 15 H 2.111383 2.670216 2.998078 3.652057 2.372202 16 H 2.111383 3.421360 3.652057 4.205540 3.652057 17 H 2.111383 2.670216 2.372202 3.652057 2.998078 6 7 8 9 10 6 C 0.000000 7 H 1.099773 0.000000 8 H 1.099773 1.833338 0.000000 9 H 1.099773 1.833338 1.833338 0.000000 10 C 2.495804 2.670216 2.670216 3.421360 0.000000 11 H 3.421360 3.652057 3.652057 4.205540 1.099773 12 H 2.670216 2.998078 2.372202 3.652057 1.099773 13 H 2.670216 2.372202 2.998078 3.652057 1.099773 14 C 2.495804 3.421360 2.670216 2.670216 2.495804 15 H 2.670216 3.652057 2.998078 2.372202 3.421360 16 H 2.670216 3.652057 2.372202 2.998078 2.670216 17 H 3.421360 4.205540 3.652057 3.652057 2.670216 11 12 13 14 15 11 H 0.000000 12 H 1.833338 0.000000 13 H 1.833338 1.833338 0.000000 14 C 2.670216 2.670216 3.421360 0.000000 15 H 3.652057 3.652057 4.205540 1.099773 0.000000 16 H 2.998078 2.372202 3.652057 1.099773 1.833338 17 H 2.372202 2.998078 3.652057 1.099773 1.833338 16 17 16 H 0.000000 17 H 1.833338 0.000000 Stoichiometry C4H12N(2) Framework group TD[O(N),4C3(C),6SGD(H2)] Deg. of freedom 3 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 6 0 0.882400 0.882400 0.882400 3 1 0 1.486883 1.486883 0.190517 4 1 0 0.190517 1.486883 1.486883 5 1 0 1.486883 0.190517 1.486883 6 6 0 -0.882400 -0.882400 0.882400 7 1 0 -1.486883 -0.190517 1.486883 8 1 0 -1.486883 -1.486883 0.190517 9 1 0 -0.190517 -1.486883 1.486883 10 6 0 -0.882400 0.882400 -0.882400 11 1 0 -0.190517 1.486883 -1.486883 12 1 0 -1.486883 0.190517 -1.486883 13 1 0 -1.486883 1.486883 -0.190517 14 6 0 0.882400 -0.882400 -0.882400 15 1 0 1.486883 -1.486883 -0.190517 16 1 0 0.190517 -1.486883 -1.486883 17 1 0 1.486883 -0.190517 -1.486883 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5656724 4.5656724 4.5656724 Standard basis: 6-31G(d,p) (6D, 7F) There are 36 symmetry adapted cartesian basis functions of A symmetry. There are 33 symmetry adapted cartesian basis functions of B1 symmetry. There are 33 symmetry adapted cartesian basis functions of B2 symmetry. There are 33 symmetry adapted cartesian basis functions of B3 symmetry. There are 36 symmetry adapted basis functions of A symmetry. There are 33 symmetry adapted basis functions of B1 symmetry. There are 33 symmetry adapted basis functions of B2 symmetry. There are 33 symmetry adapted basis functions of B3 symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 22 alpha electrons 21 beta electrons nuclear repulsion energy 211.8278749565 Hartrees. NAtoms= 17 NActive= 17 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 5.40D-03 NBF= 36 33 33 33 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 36 33 33 33 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (A1) Virtual (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (A2) (T1) (T1) (T1) (E) (E) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (A1) Beta Orbitals: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (A2) (T1) (T1) (T1) (E) (E) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (A1) The electronic state of the initial guess is 2-A1. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=52778759. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -214.247792939 A.U. after 16 cycles NFock= 16 Conv=0.87D-08 -V/T= 2.0094 = 0.0000 = 0.0000 = 0.5000 = 0.7512 S= 0.5006 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7512, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 135 NBasis= 135 NAE= 22 NBE= 21 NFC= 0 NFV= 0 NROrb= 135 NOA= 22 NOB= 21 NVA= 113 NVB= 114 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=52709255. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 4.07D-14 8.33D-09 XBig12= 3.53D+02 1.35D+01. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 4.07D-14 8.33D-09 XBig12= 3.09D+01 1.54D+00. 12 vectors produced by pass 2 Test12= 4.07D-14 8.33D-09 XBig12= 4.28D+00 9.00D-01. 12 vectors produced by pass 3 Test12= 4.07D-14 8.33D-09 XBig12= 2.64D-01 1.83D-01. 12 vectors produced by pass 4 Test12= 4.07D-14 8.33D-09 XBig12= 5.58D-03 1.03D-02. 12 vectors produced by pass 5 Test12= 4.07D-14 8.33D-09 XBig12= 1.30D-04 1.87D-03. 12 vectors produced by pass 6 Test12= 4.07D-14 8.33D-09 XBig12= 4.68D-06 3.86D-04. 12 vectors produced by pass 7 Test12= 4.07D-14 8.33D-09 XBig12= 7.02D-08 4.31D-05. 9 vectors produced by pass 8 Test12= 4.07D-14 8.33D-09 XBig12= 9.45D-10 5.68D-06. 3 vectors produced by pass 9 Test12= 4.07D-14 8.33D-09 XBig12= 8.47D-12 4.83D-07. 3 vectors produced by pass 10 Test12= 4.07D-14 8.33D-09 XBig12= 7.08D-14 3.44D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 111 with 12 vectors. Isotropic polarizability for W= 0.000000 93.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (A1) Virtual (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A2) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (A1) (T2) (T2) (T2) Beta Orbitals: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A2) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (A1) (T2) (T2) (T2) The electronic state is 2-A1. Alpha occ. eigenvalues -- -14.42786 -10.21075 -10.21075 -10.21075 -10.21074 Alpha occ. eigenvalues -- -0.97677 -0.71720 -0.71720 -0.71720 -0.60008 Alpha occ. eigenvalues -- -0.49001 -0.49001 -0.49001 -0.42256 -0.42256 Alpha occ. eigenvalues -- -0.38160 -0.38160 -0.38160 -0.37522 -0.37522 Alpha occ. eigenvalues -- -0.37522 -0.00103 Alpha virt. eigenvalues -- 0.10891 0.10891 0.10891 0.11340 0.15230 Alpha virt. eigenvalues -- 0.15230 0.15230 0.16907 0.16907 0.16907 Alpha virt. eigenvalues -- 0.17864 0.17864 0.21813 0.21813 0.21813 Alpha virt. eigenvalues -- 0.48674 0.48674 0.48674 0.48750 0.48750 Alpha virt. eigenvalues -- 0.55202 0.61957 0.61957 0.61957 0.75349 Alpha virt. eigenvalues -- 0.75349 0.75349 0.79950 0.79950 0.79950 Alpha virt. eigenvalues -- 0.85978 0.87035 0.87035 0.87035 0.90892 Alpha virt. eigenvalues -- 0.91467 0.91467 0.91467 0.92464 0.92464 Alpha virt. eigenvalues -- 0.95879 0.95879 0.95879 1.23623 1.23623 Alpha virt. eigenvalues -- 1.48140 1.48140 1.48140 1.51129 1.51129 Alpha virt. eigenvalues -- 1.51129 1.78191 1.81371 1.81371 1.81371 Alpha virt. eigenvalues -- 1.87602 1.87602 1.91512 1.91512 1.91512 Alpha virt. eigenvalues -- 1.99669 1.99669 1.99669 2.02106 2.03100 Alpha virt. eigenvalues -- 2.03100 2.03100 2.07303 2.07303 2.07303 Alpha virt. eigenvalues -- 2.07736 2.07736 2.10915 2.30578 2.30578 Alpha virt. eigenvalues -- 2.30578 2.44199 2.44199 2.44199 2.58623 Alpha virt. eigenvalues -- 2.58623 2.58623 2.59018 2.62819 2.62819 Alpha virt. eigenvalues -- 2.65759 2.65759 2.65759 2.82445 2.82445 Alpha virt. eigenvalues -- 2.82445 2.88461 2.88461 2.91039 2.91039 Alpha virt. eigenvalues -- 2.91039 3.14958 3.23015 3.23015 3.23015 Alpha virt. eigenvalues -- 3.37878 3.37878 3.37878 3.42544 3.42544 Alpha virt. eigenvalues -- 3.42544 3.47376 3.47376 4.14261 4.51218 Alpha virt. eigenvalues -- 4.52518 4.52518 4.52518 Beta occ. eigenvalues -- -14.42537 -10.20876 -10.20876 -10.20876 -10.20874 Beta occ. eigenvalues -- -0.97403 -0.71311 -0.71311 -0.71311 -0.59071 Beta occ. eigenvalues -- -0.48376 -0.48376 -0.48376 -0.42036 -0.42036 Beta occ. eigenvalues -- -0.37953 -0.37953 -0.37953 -0.37007 -0.37007 Beta occ. eigenvalues -- -0.37007 Beta virt. eigenvalues -- 0.05396 0.11758 0.11758 0.11758 0.11806 Beta virt. eigenvalues -- 0.15835 0.15835 0.15835 0.18137 0.18137 Beta virt. eigenvalues -- 0.18262 0.18262 0.18262 0.22200 0.22200 Beta virt. eigenvalues -- 0.22200 0.49115 0.49115 0.49214 0.49214 Beta virt. eigenvalues -- 0.49214 0.55894 0.62314 0.62314 0.62314 Beta virt. eigenvalues -- 0.75630 0.75630 0.75630 0.80021 0.80021 Beta virt. eigenvalues -- 0.80021 0.86665 0.87140 0.87140 0.87140 Beta virt. eigenvalues -- 0.91559 0.91885 0.91885 0.91885 0.92614 Beta virt. eigenvalues -- 0.92614 0.96622 0.96622 0.96622 1.24031 Beta virt. eigenvalues -- 1.24031 1.48344 1.48344 1.48344 1.51715 Beta virt. eigenvalues -- 1.51715 1.51715 1.78439 1.81822 1.81822 Beta virt. eigenvalues -- 1.81822 1.87745 1.87745 1.91680 1.91680 Beta virt. eigenvalues -- 1.91680 1.99827 1.99827 1.99827 2.02209 Beta virt. eigenvalues -- 2.03615 2.03615 2.03615 2.07461 2.07461 Beta virt. eigenvalues -- 2.07461 2.08077 2.08077 2.11582 2.30858 Beta virt. eigenvalues -- 2.30858 2.30858 2.44430 2.44430 2.44430 Beta virt. eigenvalues -- 2.59178 2.59178 2.59178 2.59709 2.62930 Beta virt. eigenvalues -- 2.62930 2.66109 2.66109 2.66109 2.82699 Beta virt. eigenvalues -- 2.82699 2.82699 2.88878 2.88878 2.91463 Beta virt. eigenvalues -- 2.91463 2.91463 3.15235 3.23334 3.23334 Beta virt. eigenvalues -- 3.23334 3.38142 3.38142 3.38142 3.42823 Beta virt. eigenvalues -- 3.42823 3.42823 3.47697 3.47697 4.14542 Beta virt. eigenvalues -- 4.51645 4.52959 4.52959 4.52959 Alpha Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O Eigenvalues -- -14.42786 -10.21075 -10.21075 -10.21075 -10.21074 1 1 N 1S 0.99273 0.00000 0.00000 0.00000 -0.00007 2 2S 0.03463 0.00000 0.00000 0.00000 0.00042 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 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25 4XX 0.00010 -0.00435 -0.00444 -0.00435 -0.00458 26 4YY 0.00010 -0.00435 -0.00435 -0.00444 -0.00458 27 4ZZ 0.00010 -0.00444 -0.00435 -0.00435 -0.00458 28 4XY 0.00010 0.00002 -0.00008 -0.00008 0.00000 29 4XZ 0.00010 -0.00008 -0.00008 0.00002 0.00000 30 4YZ 0.00010 -0.00008 0.00002 -0.00008 0.00000 31 3 H 1S -0.00002 0.00014 -0.00005 -0.00005 -0.00015 32 2S -0.00004 0.00192 0.00098 0.00098 0.00103 33 3PX 0.00004 0.00002 -0.00001 0.00008 0.00004 34 3PY 0.00004 0.00002 0.00008 -0.00001 0.00004 35 3PZ 0.00002 -0.00010 -0.00010 -0.00010 -0.00004 36 4 H 1S -0.00002 -0.00005 0.00014 -0.00005 -0.00015 37 2S -0.00004 0.00098 0.00192 0.00098 0.00103 38 3PX 0.00002 -0.00010 -0.00010 -0.00010 -0.00004 39 3PY 0.00004 0.00008 0.00002 -0.00001 0.00004 40 3PZ 0.00004 -0.00001 0.00002 0.00008 0.00004 41 5 H 1S -0.00002 -0.00005 -0.00005 0.00014 -0.00015 42 2S -0.00004 0.00098 0.00098 0.00192 0.00103 43 3PX 0.00004 0.00008 -0.00001 0.00002 0.00004 44 3PY 0.00002 -0.00010 -0.00010 -0.00010 -0.00004 45 3PZ 0.00004 -0.00001 0.00008 0.00002 0.00004 46 6 C 1S -0.00001 0.49654 -0.49654 -0.49654 0.49637 47 2S -0.00005 0.02510 -0.02510 -0.02510 0.02429 48 2PX 0.00015 0.00024 -0.00040 -0.00024 0.00024 49 2PY 0.00015 0.00024 -0.00024 -0.00040 0.00024 50 2PZ -0.00015 -0.00040 0.00024 0.00024 -0.00024 51 3S -0.00015 -0.00870 0.00870 0.00870 -0.00549 52 3PX -0.00003 -0.00017 0.00166 0.00017 0.00005 53 3PY -0.00003 -0.00017 0.00017 0.00166 0.00005 54 3PZ 0.00003 0.00166 -0.00017 -0.00017 -0.00005 55 4XX 0.00010 -0.00435 0.00444 0.00435 -0.00458 56 4YY 0.00010 -0.00435 0.00435 0.00444 -0.00458 57 4ZZ 0.00010 -0.00444 0.00435 0.00435 -0.00458 58 4XY 0.00010 0.00002 0.00008 0.00008 0.00000 59 4XZ -0.00010 0.00008 -0.00008 0.00002 0.00000 60 4YZ -0.00010 0.00008 0.00002 -0.00008 0.00000 61 7 H 1S -0.00002 -0.00005 0.00005 -0.00014 -0.00015 62 2S -0.00004 0.00098 -0.00098 -0.00192 0.00103 63 3PX -0.00004 -0.00008 -0.00001 0.00002 -0.00004 64 3PY -0.00002 0.00010 -0.00010 -0.00010 0.00004 65 3PZ 0.00004 -0.00001 -0.00008 -0.00002 0.00004 66 8 H 1S -0.00002 0.00014 0.00005 0.00005 -0.00015 67 2S -0.00004 0.00192 -0.00098 -0.00098 0.00103 68 3PX -0.00004 -0.00002 -0.00001 0.00008 -0.00004 69 3PY -0.00004 -0.00002 0.00008 -0.00001 -0.00004 70 3PZ 0.00002 -0.00010 0.00010 0.00010 -0.00004 71 9 H 1S -0.00002 -0.00005 -0.00014 0.00005 -0.00015 72 2S -0.00004 0.00098 -0.00192 -0.00098 0.00103 73 3PX -0.00002 0.00010 -0.00010 -0.00010 0.00004 74 3PY -0.00004 -0.00008 0.00002 -0.00001 -0.00004 75 3PZ 0.00004 -0.00001 -0.00002 -0.00008 0.00004 76 10 C 1S -0.00001 -0.49654 -0.49654 0.49654 0.49637 77 2S -0.00005 -0.02510 -0.02510 0.02510 0.02429 78 2PX 0.00015 -0.00024 -0.00040 0.00024 0.00024 79 2PY -0.00015 0.00024 0.00024 -0.00040 -0.00024 80 2PZ 0.00015 -0.00040 -0.00024 0.00024 0.00024 81 3S -0.00015 0.00870 0.00870 -0.00870 -0.00549 82 3PX -0.00003 0.00017 0.00166 -0.00017 0.00005 83 3PY 0.00003 -0.00017 -0.00017 0.00166 -0.00005 84 3PZ -0.00003 0.00166 0.00017 -0.00017 0.00005 85 4XX 0.00010 0.00435 0.00444 -0.00435 -0.00458 86 4YY 0.00010 0.00435 0.00435 -0.00444 -0.00458 87 4ZZ 0.00010 0.00444 0.00435 -0.00435 -0.00458 88 4XY -0.00010 0.00002 -0.00008 0.00008 0.00000 89 4XZ 0.00010 0.00008 0.00008 0.00002 0.00000 90 4YZ -0.00010 -0.00008 0.00002 0.00008 0.00000 91 11 H 1S -0.00002 0.00005 -0.00014 -0.00005 -0.00015 92 2S -0.00004 -0.00098 -0.00192 0.00098 0.00103 93 3PX -0.00002 -0.00010 -0.00010 0.00010 0.00004 94 3PY 0.00004 -0.00008 -0.00002 -0.00001 0.00004 95 3PZ -0.00004 -0.00001 0.00002 -0.00008 -0.00004 96 12 H 1S -0.00002 0.00005 0.00005 0.00014 -0.00015 97 2S -0.00004 -0.00098 -0.00098 0.00192 0.00103 98 3PX -0.00004 0.00008 -0.00001 -0.00002 -0.00004 99 3PY 0.00002 0.00010 0.00010 -0.00010 -0.00004 100 3PZ -0.00004 -0.00001 0.00008 -0.00002 -0.00004 101 13 H 1S -0.00002 -0.00014 0.00005 -0.00005 -0.00015 102 2S -0.00004 -0.00192 -0.00098 0.00098 0.00103 103 3PX -0.00004 0.00002 -0.00001 -0.00008 -0.00004 104 3PY 0.00004 -0.00002 -0.00008 -0.00001 0.00004 105 3PZ -0.00002 -0.00010 -0.00010 0.00010 0.00004 106 14 C 1S -0.00001 -0.49654 0.49654 -0.49654 0.49637 107 2S -0.00005 -0.02510 0.02510 -0.02510 0.02429 108 2PX -0.00015 0.00024 -0.00040 0.00024 -0.00024 109 2PY 0.00015 -0.00024 0.00024 -0.00040 0.00024 110 2PZ 0.00015 -0.00040 0.00024 -0.00024 0.00024 111 3S -0.00015 0.00870 -0.00870 0.00870 -0.00549 112 3PX 0.00003 -0.00017 0.00166 -0.00017 -0.00005 113 3PY -0.00003 0.00017 -0.00017 0.00166 0.00005 114 3PZ -0.00003 0.00166 -0.00017 0.00017 0.00005 115 4XX 0.00010 0.00435 -0.00444 0.00435 -0.00458 116 4YY 0.00010 0.00435 -0.00435 0.00444 -0.00458 117 4ZZ 0.00010 0.00444 -0.00435 0.00435 -0.00458 118 4XY -0.00010 0.00002 0.00008 -0.00008 0.00000 119 4XZ -0.00010 -0.00008 0.00008 0.00002 0.00000 120 4YZ 0.00010 0.00008 0.00002 0.00008 0.00000 121 15 H 1S -0.00002 -0.00014 -0.00005 0.00005 -0.00015 122 2S -0.00004 -0.00192 0.00098 -0.00098 0.00103 123 3PX 0.00004 -0.00002 -0.00001 -0.00008 0.00004 124 3PY -0.00004 0.00002 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-0.00039 0.00816 0.00039 60 4YZ 0.00148 -0.00709 -0.00039 0.00039 0.00816 61 7 H 1S -0.07635 -0.01910 -0.02825 -0.01807 0.02825 62 2S -0.07278 -0.36749 -0.42774 -0.61743 0.42774 63 3PX -0.00282 -0.00161 0.00103 0.00180 0.00442 64 3PY -0.00188 -0.00859 -0.00419 -0.00150 0.00419 65 3PZ 0.00282 0.00161 0.00442 -0.00180 0.00103 66 8 H 1S 0.08080 -0.01910 0.01807 0.02825 0.02825 67 2S 0.09592 -0.36749 0.61743 0.42774 0.42774 68 3PX 0.00216 -0.00161 -0.00180 -0.00103 0.00442 69 3PY -0.00124 -0.00161 -0.00180 0.00442 -0.00103 70 3PZ 0.00202 0.00859 -0.00150 -0.00419 -0.00419 71 9 H 1S 0.08080 -0.01910 -0.02825 0.02825 -0.01807 72 2S 0.09592 -0.36749 -0.42774 0.42774 -0.61743 73 3PX -0.00202 -0.00859 -0.00419 0.00419 -0.00150 74 3PY -0.00124 -0.00161 0.00103 0.00442 0.00180 75 3PZ -0.00216 0.00161 0.00442 0.00103 -0.00180 76 10 C 1S -0.00793 -0.04644 -0.01467 0.01467 -0.01467 77 2S 0.01781 0.07123 0.03222 -0.03222 0.03222 78 2PX 0.03734 -0.09538 -0.00635 0.00635 0.23203 79 2PY -0.21376 0.09538 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-0.00150 -0.00419 100 3PZ 0.00282 -0.00161 0.00442 -0.00180 -0.00103 101 13 H 1S -0.08080 -0.01910 -0.01807 -0.02825 0.02825 102 2S -0.09592 -0.36749 -0.61743 -0.42774 0.42774 103 3PX -0.00216 -0.00161 0.00180 0.00103 0.00442 104 3PY -0.00124 0.00161 -0.00180 0.00442 0.00103 105 3PZ 0.00202 -0.00859 -0.00150 -0.00419 0.00419 106 14 C 1S 0.00793 -0.04644 -0.01467 -0.01467 0.01467 107 2S -0.01781 0.07123 0.03222 0.03222 -0.03222 108 2PX 0.03734 0.09538 0.00635 0.00635 0.23203 109 2PY -0.21376 -0.09538 -0.00635 0.23203 0.00635 110 2PZ -0.03734 -0.09538 0.23203 -0.00635 0.00635 111 3S -0.03859 0.62347 0.04066 0.04066 -0.04066 112 3PX 0.01466 0.23223 0.05984 0.05984 0.59901 113 3PY -0.08565 -0.23223 -0.05984 0.59901 0.05984 114 3PZ -0.01466 -0.23223 0.59901 -0.05984 0.05984 115 4XX -0.00156 -0.00629 -0.00269 -0.00269 -0.00025 116 4YY 0.00345 -0.00629 -0.00269 0.00025 0.00269 117 4ZZ -0.00156 -0.00629 0.00025 -0.00269 0.00269 118 4XY 0.00148 -0.00709 0.00816 0.00039 -0.00039 119 4XZ 0.01685 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119 4XZ -0.10859 -0.55779 0.10859 0.31658 0.38861 120 4YZ -0.55779 -0.10859 -0.10859 -0.17826 0.46847 121 15 H 1S -0.22326 0.22326 -0.33231 -0.36492 0.05889 122 2S -0.14877 0.14877 -0.17495 -0.33603 0.05423 123 3PX 0.24624 -0.18469 0.23926 0.30244 -0.06866 124 3PY -0.18469 0.24624 -0.23926 -0.30869 0.02996 125 3PZ 0.21266 -0.21266 0.24704 0.35271 -0.05692 126 16 H 1S 0.33231 0.22326 0.22326 0.13146 -0.34548 127 2S 0.17495 0.14877 0.14877 0.12105 -0.31813 128 3PX 0.24704 0.21266 0.21266 0.12706 -0.33391 129 3PY 0.23926 0.24624 0.18469 0.09176 -0.29626 130 3PZ 0.23926 0.18469 0.24624 0.12839 -0.28231 131 17 H 1S -0.22326 -0.33231 0.22326 0.23347 0.28659 132 2S -0.14877 -0.17495 0.14877 0.21498 0.26390 133 3PX 0.24624 0.23926 -0.18469 -0.18029 -0.25235 134 3PY 0.21266 0.24704 -0.21266 -0.22565 -0.27699 135 3PZ -0.18469 -0.23926 0.24624 0.21069 0.22759 131 132 133 134 135 (A1)--V (A1)--V (T2)--V (T2)--V (T2)--V Eigenvalues -- 4.14261 4.51218 4.52518 4.52518 4.52518 1 1 N 1S -0.49614 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0.31404 0.00000 0.31404 54 3PZ 0.09620 -0.18557 0.00000 0.31404 0.31404 55 4XX -0.06027 0.10331 -0.08480 0.08480 0.00000 56 4YY -0.06027 0.06027 0.08480 0.00000 0.08480 57 4ZZ -0.10331 0.06027 0.00000 -0.08480 -0.08480 58 4XY -0.09318 0.29308 0.00000 -0.39589 -0.39589 59 4XZ 0.29308 -0.29308 -0.39589 0.00000 -0.39589 60 4YZ 0.29308 -0.09318 0.39589 -0.39589 0.00000 61 7 H 1S -0.10011 0.10011 -0.33424 0.00000 -0.33424 62 2S -0.16607 0.16607 -0.31160 0.00000 -0.31160 63 3PX -0.12901 0.16545 -0.28658 0.01337 -0.26402 64 3PY 0.13445 -0.13445 0.30690 0.00000 0.30690 65 3PZ 0.16545 -0.12901 0.26402 0.01337 0.28658 66 8 H 1S -0.23738 0.10011 0.00000 0.33424 0.33424 67 2S -0.32157 0.16607 0.00000 0.31160 0.31160 68 3PX -0.27830 0.16545 -0.01337 0.28658 0.26402 69 3PY -0.27830 0.12901 0.01337 0.26402 0.28658 70 3PZ -0.35338 0.13445 0.00000 0.30690 0.30690 71 9 H 1S -0.10011 0.23738 0.33424 -0.33424 0.00000 72 2S -0.16607 0.32157 0.31160 -0.31160 0.00000 73 3PX 0.13445 -0.35338 -0.30690 0.30690 0.00000 74 3PY -0.12901 0.27830 0.28658 -0.26402 0.01337 75 3PZ 0.16545 -0.27830 -0.26402 0.28658 0.01337 76 10 C 1S 0.05826 0.05826 0.00000 0.00000 0.00000 77 2S -0.43279 -0.43279 0.00000 0.00000 0.00000 78 2PX 0.17976 -0.02083 0.30609 -0.30609 0.00000 79 2PY -0.17976 -0.17976 0.30609 0.00000 -0.30609 80 2PZ -0.02083 0.17976 0.00000 0.30609 -0.30609 81 3S -0.35986 -0.35986 0.00000 0.00000 0.00000 82 3PX 0.18557 0.09620 0.31404 -0.31404 0.00000 83 3PY -0.18557 -0.18557 0.31404 0.00000 -0.31404 84 3PZ 0.09620 0.18557 0.00000 0.31404 -0.31404 85 4XX 0.06027 0.10331 0.08480 -0.08480 0.00000 86 4YY 0.06027 0.06027 -0.08480 0.00000 0.08480 87 4ZZ 0.10331 0.06027 0.00000 0.08480 -0.08480 88 4XY -0.09318 -0.29308 0.00000 -0.39589 0.39589 89 4XZ 0.29308 0.29308 -0.39589 0.00000 0.39589 90 4YZ -0.29308 -0.09318 -0.39589 0.39589 0.00000 91 11 H 1S 0.10011 0.23738 -0.33424 0.33424 0.00000 92 2S 0.16607 0.32157 -0.31160 0.31160 0.00000 93 3PX -0.13445 -0.35338 0.30690 -0.30690 0.00000 94 3PY 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3PZ 0.09620 -0.18557 0.00000 -0.31404 0.31404 115 4XX 0.06027 -0.10331 0.08480 0.08480 0.00000 116 4YY 0.06027 -0.06027 -0.08480 0.00000 -0.08480 117 4ZZ 0.10331 -0.06027 0.00000 -0.08480 0.08480 118 4XY -0.09318 0.29308 0.00000 0.39589 -0.39589 119 4XZ -0.29308 0.29308 0.39589 0.00000 0.39589 120 4YZ 0.29308 -0.09318 0.39589 0.39589 0.00000 121 15 H 1S 0.23738 -0.10011 0.00000 0.33424 -0.33424 122 2S 0.32157 -0.16607 0.00000 0.31160 -0.31160 123 3PX -0.27830 0.16545 -0.01337 -0.28658 0.26402 124 3PY 0.27830 -0.12901 -0.01337 0.26402 -0.28658 125 3PZ -0.35338 0.13445 0.00000 -0.30690 0.30690 126 16 H 1S 0.10011 -0.23738 -0.33424 -0.33424 0.00000 127 2S 0.16607 -0.32157 -0.31160 -0.31160 0.00000 128 3PX 0.13445 -0.35338 -0.30690 -0.30690 0.00000 129 3PY 0.12901 -0.27830 -0.28658 -0.26402 -0.01337 130 3PZ 0.16545 -0.27830 -0.26402 -0.28658 0.01337 131 17 H 1S 0.10011 -0.10011 0.33424 0.00000 0.33424 132 2S 0.16607 -0.16607 0.31160 0.00000 0.31160 133 3PX -0.12901 0.16545 -0.28658 -0.01337 -0.26402 134 3PY -0.13445 0.13445 -0.30690 0.00000 -0.30690 135 3PZ 0.16545 -0.12901 0.26402 -0.01337 0.28658 126 127 128 129 130 (T2)--V (T2)--V (T2)--V (E)--V (E)--V Eigenvalues -- 3.42823 3.42823 3.42823 3.47697 3.47697 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 2PX -0.03492 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.03492 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.03492 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.60922 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.60922 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.60922 0.00000 0.00000 10 4XX 0.00000 0.00000 0.00000 0.04117 -0.10502 11 4YY 0.00000 0.00000 0.00000 0.07037 0.08816 12 4ZZ 0.00000 0.00000 0.00000 -0.11154 0.01686 13 4XY 0.00000 0.00000 0.34619 0.00000 0.00000 14 4XZ 0.00000 0.34619 0.00000 0.00000 0.00000 15 4YZ 0.34619 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.01213 0.01213 0.01213 0.00000 0.00000 17 2S 0.05543 0.05543 0.05543 0.00000 0.00000 18 2PX 0.39221 -0.08778 -0.08778 0.12447 -0.31753 19 2PY -0.08778 0.39221 -0.08778 0.21275 0.26655 20 2PZ -0.08778 -0.08778 0.39221 -0.33722 0.05097 21 3S -0.29518 -0.29518 -0.29518 0.00000 0.00000 22 3PX 0.33731 0.03082 0.03082 0.09771 -0.24926 23 3PY 0.03082 0.33731 0.03082 0.16701 0.20925 24 3PZ 0.03082 0.03082 0.33731 -0.26472 0.04001 25 4XX -0.04360 0.08740 0.08740 -0.01645 0.04197 26 4YY 0.08740 -0.04360 0.08740 -0.02812 -0.03523 27 4ZZ 0.08740 0.08740 -0.04360 0.04457 -0.00674 28 4XY 0.10831 0.10831 -0.55824 0.49582 -0.07495 29 4XZ 0.10831 -0.55824 0.10831 -0.31282 -0.39192 30 4YZ -0.55824 0.10831 0.10831 -0.18301 0.46687 31 3 H 1S -0.22317 -0.22317 0.33196 -0.36533 0.05522 32 2S -0.14868 -0.14868 0.17549 -0.33623 0.05082 33 3PX 0.24585 0.18513 -0.23889 0.30268 -0.06505 34 3PY 0.18513 0.24585 -0.23889 0.30838 -0.02731 35 3PZ -0.21298 -0.21298 0.24774 -0.35395 0.05350 36 4 H 1S 0.33196 -0.22317 -0.22317 0.13484 -0.34399 37 2S 0.17549 -0.14868 -0.14868 0.12410 -0.31659 38 3PX 0.24774 -0.21298 -0.21298 0.13064 -0.33328 39 3PY -0.23889 0.24585 0.18513 -0.09500 0.29465 40 3PZ -0.23889 0.18513 0.24585 -0.13054 0.28072 41 5 H 1S -0.22317 0.33196 -0.22317 0.23049 0.28877 42 2S -0.14868 0.17549 -0.14868 0.21213 0.26577 43 3PX 0.24585 -0.23889 0.18513 -0.17784 -0.25341 44 3PY -0.21298 0.24774 -0.21298 0.22331 0.27978 45 3PZ 0.18513 -0.23889 0.24585 -0.20768 -0.22960 46 6 C 1S -0.01213 -0.01213 0.01213 0.00000 0.00000 47 2S -0.05543 -0.05543 0.05543 0.00000 0.00000 48 2PX 0.39221 -0.08778 0.08778 -0.12447 0.31753 49 2PY -0.08778 0.39221 0.08778 -0.21275 -0.26655 50 2PZ 0.08778 0.08778 0.39221 -0.33722 0.05097 51 3S 0.29518 0.29518 -0.29518 0.00000 0.00000 52 3PX 0.33731 0.03082 -0.03082 -0.09771 0.24926 53 3PY 0.03082 0.33731 -0.03082 -0.16701 -0.20925 54 3PZ -0.03082 -0.03082 0.33731 -0.26472 0.04001 55 4XX 0.04360 -0.08740 0.08740 -0.01645 0.04197 56 4YY -0.08740 0.04360 0.08740 -0.02812 -0.03523 57 4ZZ -0.08740 -0.08740 -0.04360 0.04457 -0.00674 58 4XY -0.10831 -0.10831 -0.55824 0.49582 -0.07495 59 4XZ 0.10831 -0.55824 -0.10831 0.31282 0.39192 60 4YZ -0.55824 0.10831 -0.10831 0.18301 -0.46687 61 7 H 1S 0.22317 -0.33196 -0.22317 0.23049 0.28877 62 2S 0.14868 -0.17549 -0.14868 0.21213 0.26577 63 3PX 0.24585 -0.23889 -0.18513 0.17784 0.25341 64 3PY -0.21298 0.24774 0.21298 -0.22331 -0.27978 65 3PZ -0.18513 0.23889 0.24585 -0.20768 -0.22960 66 8 H 1S 0.22317 0.22317 0.33196 -0.36533 0.05522 67 2S 0.14868 0.14868 0.17549 -0.33623 0.05082 68 3PX 0.24585 0.18513 0.23889 -0.30268 0.06505 69 3PY 0.18513 0.24585 0.23889 -0.30838 0.02731 70 3PZ 0.21298 0.21298 0.24774 -0.35395 0.05350 71 9 H 1S -0.33196 0.22317 -0.22317 0.13484 -0.34399 72 2S -0.17549 0.14868 -0.14868 0.12410 -0.31659 73 3PX 0.24774 -0.21298 0.21298 -0.13064 0.33328 74 3PY -0.23889 0.24585 -0.18513 0.09500 -0.29465 75 3PZ 0.23889 -0.18513 0.24585 -0.13054 0.28072 76 10 C 1S -0.01213 0.01213 -0.01213 0.00000 0.00000 77 2S -0.05543 0.05543 -0.05543 0.00000 0.00000 78 2PX 0.39221 0.08778 -0.08778 -0.12447 0.31753 79 2PY 0.08778 0.39221 0.08778 0.21275 0.26655 80 2PZ -0.08778 0.08778 0.39221 0.33722 -0.05097 81 3S 0.29518 -0.29518 0.29518 0.00000 0.00000 82 3PX 0.33731 -0.03082 0.03082 -0.09771 0.24926 83 3PY -0.03082 0.33731 -0.03082 0.16701 0.20925 84 3PZ 0.03082 -0.03082 0.33731 0.26472 -0.04001 85 4XX 0.04360 0.08740 -0.08740 -0.01645 0.04197 86 4YY -0.08740 -0.04360 -0.08740 -0.02812 -0.03523 87 4ZZ -0.08740 0.08740 0.04360 0.04457 -0.00674 88 4XY 0.10831 -0.10831 -0.55824 -0.49582 0.07495 89 4XZ -0.10831 -0.55824 -0.10831 -0.31282 -0.39192 90 4YZ -0.55824 -0.10831 0.10831 0.18301 -0.46687 91 11 H 1S -0.33196 -0.22317 0.22317 0.13484 -0.34399 92 2S -0.17549 -0.14868 0.14868 0.12410 -0.31659 93 3PX 0.24774 0.21298 -0.21298 -0.13064 0.33328 94 3PY 0.23889 0.24585 -0.18513 -0.09500 0.29465 95 3PZ -0.23889 -0.18513 0.24585 0.13054 -0.28072 96 12 H 1S 0.22317 0.33196 0.22317 0.23049 0.28877 97 2S 0.14868 0.17549 0.14868 0.21213 0.26577 98 3PX 0.24585 0.23889 0.18513 0.17784 0.25341 99 3PY 0.21298 0.24774 0.21298 0.22331 0.27978 100 3PZ 0.18513 0.23889 0.24585 0.20768 0.22960 101 13 H 1S 0.22317 -0.22317 -0.33196 -0.36533 0.05522 102 2S 0.14868 -0.14868 -0.17549 -0.33623 0.05082 103 3PX 0.24585 -0.18513 -0.23889 -0.30268 0.06505 104 3PY -0.18513 0.24585 0.23889 0.30838 -0.02731 105 3PZ -0.21298 0.21298 0.24774 0.35395 -0.05350 106 14 C 1S 0.01213 -0.01213 -0.01213 0.00000 0.00000 107 2S 0.05543 -0.05543 -0.05543 0.00000 0.00000 108 2PX 0.39221 0.08778 0.08778 0.12447 -0.31753 109 2PY 0.08778 0.39221 -0.08778 -0.21275 -0.26655 110 2PZ 0.08778 -0.08778 0.39221 0.33722 -0.05097 111 3S -0.29518 0.29518 0.29518 0.00000 0.00000 112 3PX 0.33731 -0.03082 -0.03082 0.09771 -0.24926 113 3PY -0.03082 0.33731 0.03082 -0.16701 -0.20925 114 3PZ -0.03082 0.03082 0.33731 0.26472 -0.04001 115 4XX -0.04360 -0.08740 -0.08740 -0.01645 0.04197 116 4YY 0.08740 0.04360 -0.08740 -0.02812 -0.03523 117 4ZZ 0.08740 -0.08740 0.04360 0.04457 -0.00674 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0.20505 -0.00210 8 3PY 0.40800 0.20295 0.20505 -0.00210 9 3PZ 0.40800 0.20295 0.20505 -0.00210 10 4XX -0.00595 -0.00341 -0.00255 -0.00086 11 4YY -0.00595 -0.00341 -0.00255 -0.00086 12 4ZZ -0.00595 -0.00341 -0.00255 -0.00086 13 4XY 0.01195 0.00594 0.00600 -0.00006 14 4XZ 0.01195 0.00594 0.00600 -0.00006 15 4YZ 0.01195 0.00594 0.00600 -0.00006 16 2 C 1S 1.99216 0.99614 0.99602 0.00012 17 2S 0.69925 0.35487 0.34438 0.01048 18 2PX 0.68512 0.34930 0.33582 0.01348 19 2PY 0.68512 0.34930 0.33582 0.01348 20 2PZ 0.68512 0.34930 0.33582 0.01348 21 3S 0.54581 0.25329 0.29252 -0.03924 22 3PX 0.28623 0.15574 0.13049 0.02525 23 3PY 0.28623 0.15574 0.13049 0.02525 24 3PZ 0.28623 0.15574 0.13049 0.02525 25 4XX -0.01215 -0.00632 -0.00583 -0.00048 26 4YY -0.01215 -0.00632 -0.00583 -0.00048 27 4ZZ -0.01215 -0.00632 -0.00583 -0.00048 28 4XY 0.01187 0.00611 0.00575 0.00036 29 4XZ 0.01187 0.00611 0.00575 0.00036 30 4YZ 0.01187 0.00611 0.00575 0.00036 31 3 H 1S 0.52141 0.25987 0.26154 -0.00167 32 2S 0.39105 0.22477 0.16629 0.05848 33 3PX 0.00368 0.00182 0.00186 -0.00004 34 3PY 0.00368 0.00182 0.00186 -0.00004 35 3PZ 0.00506 0.00309 0.00196 0.00113 36 4 H 1S 0.52141 0.25987 0.26154 -0.00167 37 2S 0.39105 0.22477 0.16629 0.05848 38 3PX 0.00506 0.00309 0.00196 0.00113 39 3PY 0.00368 0.00182 0.00186 -0.00004 40 3PZ 0.00368 0.00182 0.00186 -0.00004 41 5 H 1S 0.52141 0.25987 0.26154 -0.00167 42 2S 0.39105 0.22477 0.16629 0.05848 43 3PX 0.00368 0.00182 0.00186 -0.00004 44 3PY 0.00506 0.00309 0.00196 0.00113 45 3PZ 0.00368 0.00182 0.00186 -0.00004 46 6 C 1S 1.99216 0.99614 0.99602 0.00012 47 2S 0.69925 0.35487 0.34438 0.01048 48 2PX 0.68512 0.34930 0.33582 0.01348 49 2PY 0.68512 0.34930 0.33582 0.01348 50 2PZ 0.68512 0.34930 0.33582 0.01348 51 3S 0.54581 0.25329 0.29252 -0.03924 52 3PX 0.28623 0.15574 0.13049 0.02525 53 3PY 0.28623 0.15574 0.13049 0.02525 54 3PZ 0.28623 0.15574 0.13049 0.02525 55 4XX -0.01215 -0.00632 -0.00583 -0.00048 56 4YY -0.01215 -0.00632 -0.00583 -0.00048 57 4ZZ -0.01215 -0.00632 -0.00583 -0.00048 58 4XY 0.01187 0.00611 0.00575 0.00036 59 4XZ 0.01187 0.00611 0.00575 0.00036 60 4YZ 0.01187 0.00611 0.00575 0.00036 61 7 H 1S 0.52141 0.25987 0.26154 -0.00167 62 2S 0.39105 0.22477 0.16629 0.05848 63 3PX 0.00368 0.00182 0.00186 -0.00004 64 3PY 0.00506 0.00309 0.00196 0.00113 65 3PZ 0.00368 0.00182 0.00186 -0.00004 66 8 H 1S 0.52141 0.25987 0.26154 -0.00167 67 2S 0.39105 0.22477 0.16629 0.05848 68 3PX 0.00368 0.00182 0.00186 -0.00004 69 3PY 0.00368 0.00182 0.00186 -0.00004 70 3PZ 0.00506 0.00309 0.00196 0.00113 71 9 H 1S 0.52141 0.25987 0.26154 -0.00167 72 2S 0.39105 0.22477 0.16629 0.05848 73 3PX 0.00506 0.00309 0.00196 0.00113 74 3PY 0.00368 0.00182 0.00186 -0.00004 75 3PZ 0.00368 0.00182 0.00186 -0.00004 76 10 C 1S 1.99216 0.99614 0.99602 0.00012 77 2S 0.69925 0.35487 0.34438 0.01048 78 2PX 0.68512 0.34930 0.33582 0.01348 79 2PY 0.68512 0.34930 0.33582 0.01348 80 2PZ 0.68512 0.34930 0.33582 0.01348 81 3S 0.54581 0.25329 0.29252 -0.03924 82 3PX 0.28623 0.15574 0.13049 0.02525 83 3PY 0.28623 0.15574 0.13049 0.02525 84 3PZ 0.28623 0.15574 0.13049 0.02525 85 4XX -0.01215 -0.00632 -0.00583 -0.00048 86 4YY -0.01215 -0.00632 -0.00583 -0.00048 87 4ZZ -0.01215 -0.00632 -0.00583 -0.00048 88 4XY 0.01187 0.00611 0.00575 0.00036 89 4XZ 0.01187 0.00611 0.00575 0.00036 90 4YZ 0.01187 0.00611 0.00575 0.00036 91 11 H 1S 0.52141 0.25987 0.26154 -0.00167 92 2S 0.39105 0.22477 0.16629 0.05848 93 3PX 0.00506 0.00309 0.00196 0.00113 94 3PY 0.00368 0.00182 0.00186 -0.00004 95 3PZ 0.00368 0.00182 0.00186 -0.00004 96 12 H 1S 0.52141 0.25987 0.26154 -0.00167 97 2S 0.39105 0.22477 0.16629 0.05848 98 3PX 0.00368 0.00182 0.00186 -0.00004 99 3PY 0.00506 0.00309 0.00196 0.00113 100 3PZ 0.00368 0.00182 0.00186 -0.00004 101 13 H 1S 0.52141 0.25987 0.26154 -0.00167 102 2S 0.39105 0.22477 0.16629 0.05848 103 3PX 0.00368 0.00182 0.00186 -0.00004 104 3PY 0.00368 0.00182 0.00186 -0.00004 105 3PZ 0.00506 0.00309 0.00196 0.00113 106 14 C 1S 1.99216 0.99614 0.99602 0.00012 107 2S 0.69925 0.35487 0.34438 0.01048 108 2PX 0.68512 0.34930 0.33582 0.01348 109 2PY 0.68512 0.34930 0.33582 0.01348 110 2PZ 0.68512 0.34930 0.33582 0.01348 111 3S 0.54581 0.25329 0.29252 -0.03924 112 3PX 0.28623 0.15574 0.13049 0.02525 113 3PY 0.28623 0.15574 0.13049 0.02525 114 3PZ 0.28623 0.15574 0.13049 0.02525 115 4XX -0.01215 -0.00632 -0.00583 -0.00048 116 4YY -0.01215 -0.00632 -0.00583 -0.00048 117 4ZZ -0.01215 -0.00632 -0.00583 -0.00048 118 4XY 0.01187 0.00611 0.00575 0.00036 119 4XZ 0.01187 0.00611 0.00575 0.00036 120 4YZ 0.01187 0.00611 0.00575 0.00036 121 15 H 1S 0.52141 0.25987 0.26154 -0.00167 122 2S 0.39105 0.22477 0.16629 0.05848 123 3PX 0.00368 0.00182 0.00186 -0.00004 124 3PY 0.00368 0.00182 0.00186 -0.00004 125 3PZ 0.00506 0.00309 0.00196 0.00113 126 16 H 1S 0.52141 0.25987 0.26154 -0.00167 127 2S 0.39105 0.22477 0.16629 0.05848 128 3PX 0.00506 0.00309 0.00196 0.00113 129 3PY 0.00368 0.00182 0.00186 -0.00004 130 3PZ 0.00368 0.00182 0.00186 -0.00004 131 17 H 1S 0.52141 0.25987 0.26154 -0.00167 132 2S 0.39105 0.22477 0.16629 0.05848 133 3PX 0.00368 0.00182 0.00186 -0.00004 134 3PY 0.00506 0.00309 0.00196 0.00113 135 3PZ 0.00368 0.00182 0.00186 -0.00004 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 7.507156 0.268379 -0.106738 -0.106738 -0.106738 0.268379 2 C 0.268379 5.485016 0.187862 0.187862 0.187862 -0.048073 3 H -0.106738 0.187862 0.701840 0.026786 0.026786 0.008553 4 H -0.106738 0.187862 0.026786 0.701840 0.026786 -0.008005 5 H -0.106738 0.187862 0.026786 0.026786 0.701840 -0.008005 6 C 0.268379 -0.048073 0.008553 -0.008005 -0.008005 5.485016 7 H -0.106738 -0.008005 0.002922 0.031896 0.009881 0.187862 8 H -0.106738 0.008553 0.000564 0.002922 0.002922 0.187862 9 H -0.106738 -0.008005 0.002922 0.009881 0.031896 0.187862 10 C 0.268379 -0.048073 -0.008005 -0.008005 0.008553 -0.048073 11 H -0.106738 -0.008005 0.031896 0.009881 0.002922 0.008553 12 H -0.106738 0.008553 0.002922 0.002922 0.000564 -0.008005 13 H -0.106738 -0.008005 0.009881 0.031896 0.002922 -0.008005 14 C 0.268379 -0.048073 -0.008005 0.008553 -0.008005 -0.048073 15 H -0.106738 -0.008005 0.009881 0.002922 0.031896 -0.008005 16 H -0.106738 0.008553 0.002922 0.000564 0.002922 -0.008005 17 H -0.106738 -0.008005 0.031896 0.002922 0.009881 0.008553 7 8 9 10 11 12 1 N -0.106738 -0.106738 -0.106738 0.268379 -0.106738 -0.106738 2 C -0.008005 0.008553 -0.008005 -0.048073 -0.008005 0.008553 3 H 0.002922 0.000564 0.002922 -0.008005 0.031896 0.002922 4 H 0.031896 0.002922 0.009881 -0.008005 0.009881 0.002922 5 H 0.009881 0.002922 0.031896 0.008553 0.002922 0.000564 6 C 0.187862 0.187862 0.187862 -0.048073 0.008553 -0.008005 7 H 0.701840 0.026786 0.026786 -0.008005 0.002922 0.009881 8 H 0.026786 0.701840 0.026786 -0.008005 0.002922 0.031896 9 H 0.026786 0.026786 0.701840 0.008553 0.000564 0.002922 10 C -0.008005 -0.008005 0.008553 5.485016 0.187862 0.187862 11 H 0.002922 0.002922 0.000564 0.187862 0.701840 0.026786 12 H 0.009881 0.031896 0.002922 0.187862 0.026786 0.701840 13 H 0.031896 0.009881 0.002922 0.187862 0.026786 0.026786 14 C 0.008553 -0.008005 -0.008005 -0.048073 -0.008005 -0.008005 15 H 0.002922 0.009881 0.031896 0.008553 0.002922 0.002922 16 H 0.002922 0.031896 0.009881 -0.008005 0.009881 0.031896 17 H 0.000564 0.002922 0.002922 -0.008005 0.031896 0.009881 13 14 15 16 17 1 N -0.106738 0.268379 -0.106738 -0.106738 -0.106738 2 C -0.008005 -0.048073 -0.008005 0.008553 -0.008005 3 H 0.009881 -0.008005 0.009881 0.002922 0.031896 4 H 0.031896 0.008553 0.002922 0.000564 0.002922 5 H 0.002922 -0.008005 0.031896 0.002922 0.009881 6 C -0.008005 -0.048073 -0.008005 -0.008005 0.008553 7 H 0.031896 0.008553 0.002922 0.002922 0.000564 8 H 0.009881 -0.008005 0.009881 0.031896 0.002922 9 H 0.002922 -0.008005 0.031896 0.009881 0.002922 10 C 0.187862 -0.048073 0.008553 -0.008005 -0.008005 11 H 0.026786 -0.008005 0.002922 0.009881 0.031896 12 H 0.026786 -0.008005 0.002922 0.031896 0.009881 13 H 0.701840 0.008553 0.000564 0.002922 0.002922 14 C 0.008553 5.485016 0.187862 0.187862 0.187862 15 H 0.000564 0.187862 0.701840 0.026786 0.026786 16 H 0.002922 0.187862 0.026786 0.701840 0.026786 17 H 0.002922 0.187862 0.026786 0.026786 0.701840 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 N 0.785999 0.010204 -0.072481 -0.072481 -0.072481 0.010204 2 C 0.010204 0.715094 -0.202431 -0.202431 -0.202431 -0.005485 3 H -0.072481 -0.202431 0.145723 0.051352 0.051352 0.004296 4 H -0.072481 -0.202431 0.051352 0.145723 0.051352 -0.004545 5 H -0.072481 -0.202431 0.051352 0.051352 0.145723 -0.004545 6 C 0.010204 -0.005485 0.004296 -0.004545 -0.004545 0.715094 7 H -0.072481 -0.004545 0.002922 0.028039 0.010270 -0.202431 8 H -0.072481 0.004296 0.000829 0.002922 0.002922 -0.202431 9 H -0.072481 -0.004545 0.002922 0.010270 0.028039 -0.202431 10 C 0.010204 -0.005485 -0.004545 -0.004545 0.004296 -0.005485 11 H -0.072481 -0.004545 0.028039 0.010270 0.002922 0.004296 12 H -0.072481 0.004296 0.002922 0.002922 0.000829 -0.004545 13 H -0.072481 -0.004545 0.010270 0.028039 0.002922 -0.004545 14 C 0.010204 -0.005485 -0.004545 0.004296 -0.004545 -0.005485 15 H -0.072481 -0.004545 0.010270 0.002922 0.028039 -0.004545 16 H -0.072481 0.004296 0.002922 0.000829 0.002922 -0.004545 17 H -0.072481 -0.004545 0.028039 0.002922 0.010270 0.004296 7 8 9 10 11 12 1 N -0.072481 -0.072481 -0.072481 0.010204 -0.072481 -0.072481 2 C -0.004545 0.004296 -0.004545 -0.005485 -0.004545 0.004296 3 H 0.002922 0.000829 0.002922 -0.004545 0.028039 0.002922 4 H 0.028039 0.002922 0.010270 -0.004545 0.010270 0.002922 5 H 0.010270 0.002922 0.028039 0.004296 0.002922 0.000829 6 C -0.202431 -0.202431 -0.202431 -0.005485 0.004296 -0.004545 7 H 0.145723 0.051352 0.051352 -0.004545 0.002922 0.010270 8 H 0.051352 0.145723 0.051352 -0.004545 0.002922 0.028039 9 H 0.051352 0.051352 0.145723 0.004296 0.000829 0.002922 10 C -0.004545 -0.004545 0.004296 0.715094 -0.202431 -0.202431 11 H 0.002922 0.002922 0.000829 -0.202431 0.145723 0.051352 12 H 0.010270 0.028039 0.002922 -0.202431 0.051352 0.145723 13 H 0.028039 0.010270 0.002922 -0.202431 0.051352 0.051352 14 C 0.004296 -0.004545 -0.004545 -0.005485 -0.004545 -0.004545 15 H 0.002922 0.010270 0.028039 0.004296 0.002922 0.002922 16 H 0.002922 0.028039 0.010270 -0.004545 0.010270 0.028039 17 H 0.000829 0.002922 0.002922 -0.004545 0.028039 0.010270 13 14 15 16 17 1 N -0.072481 0.010204 -0.072481 -0.072481 -0.072481 2 C -0.004545 -0.005485 -0.004545 0.004296 -0.004545 3 H 0.010270 -0.004545 0.010270 0.002922 0.028039 4 H 0.028039 0.004296 0.002922 0.000829 0.002922 5 H 0.002922 -0.004545 0.028039 0.002922 0.010270 6 C -0.004545 -0.005485 -0.004545 -0.004545 0.004296 7 H 0.028039 0.004296 0.002922 0.002922 0.000829 8 H 0.010270 -0.004545 0.010270 0.028039 0.002922 9 H 0.002922 -0.004545 0.028039 0.010270 0.002922 10 C -0.202431 -0.005485 0.004296 -0.004545 -0.004545 11 H 0.051352 -0.004545 0.002922 0.010270 0.028039 12 H 0.051352 -0.004545 0.002922 0.028039 0.010270 13 H 0.145723 0.004296 0.000829 0.002922 0.002922 14 C 0.004296 0.715094 -0.202431 -0.202431 -0.202431 15 H 0.000829 -0.202431 0.145723 0.051352 0.051352 16 H 0.002922 -0.202431 0.051352 0.145723 0.051352 17 H 0.002922 -0.202431 0.051352 0.051352 0.145723 Mulliken charges and spin densities: 1 2 1 N -0.299818 -0.042961 2 C -0.150389 0.087168 3 H 0.075114 0.057857 4 H 0.075114 0.057857 5 H 0.075114 0.057857 6 C -0.150389 0.087168 7 H 0.075114 0.057857 8 H 0.075114 0.057857 9 H 0.075114 0.057857 10 C -0.150389 0.087168 11 H 0.075114 0.057857 12 H 0.075114 0.057857 13 H 0.075114 0.057857 14 C -0.150389 0.087168 15 H 0.075114 0.057857 16 H 0.075114 0.057857 17 H 0.075114 0.057857 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 N -0.299818 -0.042961 2 C 0.074954 0.260740 6 C 0.074954 0.260740 10 C 0.074954 0.260740 14 C 0.074954 0.260740 APT charges: 1 1 N -0.040555 2 C 0.152631 3 H -0.047498 4 H -0.047498 5 H -0.047498 6 C 0.152631 7 H -0.047498 8 H -0.047498 9 H -0.047498 10 C 0.152631 11 H -0.047498 12 H -0.047498 13 H -0.047498 14 C 0.152631 15 H -0.047498 16 H -0.047498 17 H -0.047498 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.040555 2 C 0.010139 6 C 0.010139 10 C 0.010139 14 C 0.010139 Electronic spatial extent (au): = 474.0202 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.1169 YY= -37.1169 ZZ= -37.1169 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.1857 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -230.0958 YYYY= -230.0958 ZZZZ= -230.0958 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -75.4892 XXZZ= -75.4892 YYZZ= -75.4892 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.118278749565D+02 E-N=-9.181056751261D+02 KE= 2.122542058281D+02 Symmetry A KE= 8.710213391505D+01 Symmetry B1 KE= 4.171735730436D+01 Symmetry B2 KE= 4.171735730436D+01 Symmetry B3 KE= 4.171735730436D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.427860 21.960834 2 (T2)--O -10.210754 15.885372 3 (T2)--O -10.210754 15.885372 4 (T2)--O -10.210754 15.885372 5 (A1)--O -10.210739 15.881300 6 (A1)--O -0.976775 1.750265 7 (T2)--O -0.717201 1.397471 8 (T2)--O -0.717201 1.397471 9 (T2)--O -0.717201 1.397471 10 (A1)--O -0.600078 1.485107 11 (T2)--O -0.490008 1.139059 12 (T2)--O -0.490008 1.139059 13 (T2)--O -0.490008 1.139059 14 (E)--O -0.422565 0.979484 15 (E)--O -0.422565 0.979484 16 (T1)--O -0.381602 1.096258 17 (T1)--O -0.381602 1.096258 18 (T1)--O -0.381602 1.096258 19 (T2)--O -0.375218 1.339893 20 (T2)--O -0.375218 1.339893 21 (T2)--O -0.375218 1.339893 22 (A1)--O -0.001027 1.036765 23 (T2)--V 0.108913 1.030618 24 (T2)--V 0.108913 1.030618 25 (T2)--V 0.108913 1.030618 26 (A1)--V 0.113403 1.930868 27 (T2)--V 0.152300 1.312336 28 (T2)--V 0.152300 1.312336 29 (T2)--V 0.152300 1.312336 30 (T2)--V 0.169075 1.492099 31 (T2)--V 0.169075 1.492099 32 (T2)--V 0.169075 1.492099 33 (E)--V 0.178635 0.912597 34 (E)--V 0.178635 0.912597 35 (T1)--V 0.218125 1.053720 36 (T1)--V 0.218125 1.053720 37 (T1)--V 0.218125 1.053720 38 (T2)--V 0.486742 1.949757 39 (T2)--V 0.486742 1.949757 40 (T2)--V 0.486742 1.949757 41 (E)--V 0.487504 1.608086 42 (E)--V 0.487504 1.608086 43 (A1)--V 0.552022 2.534398 44 (T2)--V 0.619568 1.801924 45 (T2)--V 0.619568 1.801924 46 (T2)--V 0.619568 1.801924 47 (T2)--V 0.753492 2.680866 48 (T2)--V 0.753492 2.680866 49 (T2)--V 0.753492 2.680866 50 (T1)--V 0.799500 2.114949 51 (T1)--V 0.799500 2.114949 52 (T1)--V 0.799500 2.114949 53 (A1)--V 0.859777 2.508607 54 (T1)--V 0.870348 2.133043 55 (T1)--V 0.870348 2.133043 56 (T1)--V 0.870348 2.133043 57 (A1)--V 0.908918 1.954185 58 (T2)--V 0.914672 2.560102 59 (T2)--V 0.914672 2.560102 60 (T2)--V 0.914672 2.560102 61 (E)--V 0.924644 2.466220 62 (E)--V 0.924644 2.466220 63 (T2)--V 0.958791 2.491781 64 (T2)--V 0.958791 2.491781 65 (T2)--V 0.958791 2.491781 66 (E)--V 1.236226 2.337540 67 (E)--V 1.236226 2.337540 68 (T2)--V 1.481404 2.491711 69 (T2)--V 1.481404 2.491711 70 (T2)--V 1.481404 2.491711 71 (T1)--V 1.511288 2.562307 72 (T1)--V 1.511288 2.562307 73 (T1)--V 1.511288 2.562307 74 (A1)--V 1.781912 3.247209 75 (T2)--V 1.813710 3.247622 76 (T2)--V 1.813710 3.247622 77 (T2)--V 1.813710 3.247622 78 (E)--V 1.876017 2.968251 79 (E)--V 1.876017 2.968251 80 (T2)--V 1.915122 3.216545 81 (T2)--V 1.915122 3.216545 82 (T2)--V 1.915122 3.216545 83 (T1)--V 1.996688 2.923817 84 (T1)--V 1.996688 2.923817 85 (T1)--V 1.996688 2.923817 86 (A2)--V 2.021062 2.817943 87 (T2)--V 2.030999 3.213349 88 (T2)--V 2.030999 3.213349 89 (T2)--V 2.030999 3.213349 90 (T1)--V 2.073027 3.083105 91 (T1)--V 2.073027 3.083105 92 (T1)--V 2.073027 3.083105 93 (E)--V 2.077364 3.112304 94 (E)--V 2.077364 3.112304 95 (A1)--V 2.109152 3.706248 96 (T2)--V 2.305783 3.434166 97 (T2)--V 2.305783 3.434166 98 (T2)--V 2.305783 3.434166 99 (T1)--V 2.441995 3.385146 100 (T1)--V 2.441995 3.385146 101 (T1)--V 2.441995 3.385146 102 (T2)--V 2.586226 3.512133 103 (T2)--V 2.586226 3.512133 104 (T2)--V 2.586226 3.512133 105 (A1)--V 2.590176 3.490597 106 (E)--V 2.628186 3.670915 107 (E)--V 2.628186 3.670915 108 (T2)--V 2.657592 3.807584 109 (T2)--V 2.657592 3.807584 110 (T2)--V 2.657592 3.807584 111 (T1)--V 2.824445 3.747840 112 (T1)--V 2.824445 3.747840 113 (T1)--V 2.824445 3.747840 114 (E)--V 2.884611 3.989110 115 (E)--V 2.884611 3.989110 116 (T2)--V 2.910386 4.135488 117 (T2)--V 2.910386 4.135488 118 (T2)--V 2.910386 4.135488 119 (A1)--V 3.149575 4.870927 120 (T2)--V 3.230150 4.937547 121 (T2)--V 3.230150 4.937547 122 (T2)--V 3.230150 4.937547 123 (T1)--V 3.378775 5.014532 124 (T1)--V 3.378775 5.014532 125 (T1)--V 3.378775 5.014532 126 (T2)--V 3.425437 5.052402 127 (T2)--V 3.425437 5.052402 128 (T2)--V 3.425437 5.052402 129 (E)--V 3.473756 5.080198 130 (E)--V 3.473756 5.080198 131 (A1)--V 4.142606 10.358484 132 (A1)--V 4.512184 10.178085 133 (T2)--V 4.525178 10.114356 134 (T2)--V 4.525178 10.114356 135 (T2)--V 4.525178 10.114356 Orbital energies and kinetic energies (beta): 1 2 1 (A1)--O -14.425367 21.959405 2 (T2)--O -10.208757 15.886707 3 (T2)--O -10.208757 15.886707 4 (T2)--O -10.208757 15.886707 5 (A1)--O -10.208737 15.882567 6 (A1)--O -0.974032 1.742295 7 (T2)--O -0.713108 1.397311 8 (T2)--O -0.713108 1.397311 9 (T2)--O -0.713108 1.397311 10 (A1)--O -0.590714 1.479968 11 (T2)--O -0.483759 1.132776 12 (T2)--O -0.483759 1.132776 13 (T2)--O -0.483759 1.132776 14 (E)--O -0.420357 0.982331 15 (E)--O -0.420357 0.982331 16 (T1)--O -0.379528 1.098230 17 (T1)--O -0.379528 1.098230 18 (T1)--O -0.379528 1.098230 19 (T2)--O -0.370073 1.344280 20 (T2)--O -0.370073 1.344280 21 (T2)--O -0.370073 1.344280 22 (A1)--V 0.053961 0.991755 23 (T2)--V 0.117578 1.036427 24 (T2)--V 0.117578 1.036427 25 (T2)--V 0.117578 1.036427 26 (A1)--V 0.118059 1.958004 27 (T2)--V 0.158347 1.442874 28 (T2)--V 0.158347 1.442874 29 (T2)--V 0.158347 1.442874 30 (E)--V 0.181373 0.912209 31 (E)--V 0.181373 0.912209 32 (T2)--V 0.182621 1.341695 33 (T2)--V 0.182621 1.341695 34 (T2)--V 0.182621 1.341695 35 (T1)--V 0.221995 1.053227 36 (T1)--V 0.221995 1.053227 37 (T1)--V 0.221995 1.053227 38 (E)--V 0.491149 1.605168 39 (E)--V 0.491149 1.605168 40 (T2)--V 0.492144 1.952449 41 (T2)--V 0.492144 1.952449 42 (T2)--V 0.492144 1.952449 43 (A1)--V 0.558944 2.553193 44 (T2)--V 0.623142 1.798212 45 (T2)--V 0.623142 1.798212 46 (T2)--V 0.623142 1.798212 47 (T2)--V 0.756297 2.680183 48 (T2)--V 0.756297 2.680183 49 (T2)--V 0.756297 2.680183 50 (T1)--V 0.800213 2.110917 51 (T1)--V 0.800213 2.110917 52 (T1)--V 0.800213 2.110917 53 (A1)--V 0.866652 2.480380 54 (T1)--V 0.871401 2.134247 55 (T1)--V 0.871401 2.134247 56 (T1)--V 0.871401 2.134247 57 (A1)--V 0.915593 1.988554 58 (T2)--V 0.918845 2.566664 59 (T2)--V 0.918845 2.566664 60 (T2)--V 0.918845 2.566664 61 (E)--V 0.926137 2.465963 62 (E)--V 0.926137 2.465963 63 (T2)--V 0.966217 2.503919 64 (T2)--V 0.966217 2.503919 65 (T2)--V 0.966217 2.503919 66 (E)--V 1.240306 2.339190 67 (E)--V 1.240306 2.339190 68 (T2)--V 1.483436 2.490306 69 (T2)--V 1.483436 2.490306 70 (T2)--V 1.483436 2.490306 71 (T1)--V 1.517146 2.562725 72 (T1)--V 1.517146 2.562725 73 (T1)--V 1.517146 2.562725 74 (A1)--V 1.784390 3.247268 75 (T2)--V 1.818217 3.244884 76 (T2)--V 1.818217 3.244884 77 (T2)--V 1.818217 3.244884 78 (E)--V 1.877453 2.967659 79 (E)--V 1.877453 2.967659 80 (T2)--V 1.916802 3.215768 81 (T2)--V 1.916802 3.215768 82 (T2)--V 1.916802 3.215768 83 (T1)--V 1.998272 2.921407 84 (T1)--V 1.998272 2.921407 85 (T1)--V 1.998272 2.921407 86 (A2)--V 2.022094 2.817943 87 (T2)--V 2.036149 3.216302 88 (T2)--V 2.036149 3.216302 89 (T2)--V 2.036149 3.216302 90 (T1)--V 2.074608 3.085636 91 (T1)--V 2.074608 3.085636 92 (T1)--V 2.074608 3.085636 93 (E)--V 2.080769 3.111262 94 (E)--V 2.080769 3.111262 95 (A1)--V 2.115821 3.707508 96 (T2)--V 2.308580 3.431551 97 (T2)--V 2.308580 3.431551 98 (T2)--V 2.308580 3.431551 99 (T1)--V 2.444305 3.384798 100 (T1)--V 2.444305 3.384798 101 (T1)--V 2.444305 3.384798 102 (T2)--V 2.591782 3.507985 103 (T2)--V 2.591782 3.507985 104 (T2)--V 2.591782 3.507985 105 (A1)--V 2.597095 3.492026 106 (E)--V 2.629299 3.670740 107 (E)--V 2.629299 3.670740 108 (T2)--V 2.661089 3.812627 109 (T2)--V 2.661089 3.812627 110 (T2)--V 2.661089 3.812627 111 (T1)--V 2.826990 3.748506 112 (T1)--V 2.826990 3.748506 113 (T1)--V 2.826990 3.748506 114 (E)--V 2.888780 3.989624 115 (E)--V 2.888780 3.989624 116 (T2)--V 2.914632 4.138792 117 (T2)--V 2.914632 4.138792 118 (T2)--V 2.914632 4.138792 119 (A1)--V 3.152352 4.869025 120 (T2)--V 3.233339 4.933746 121 (T2)--V 3.233339 4.933746 122 (T2)--V 3.233339 4.933746 123 (T1)--V 3.381416 5.015025 124 (T1)--V 3.381416 5.015025 125 (T1)--V 3.381416 5.015025 126 (T2)--V 3.428227 5.052493 127 (T2)--V 3.428227 5.052493 128 (T2)--V 3.428227 5.052493 129 (E)--V 3.476973 5.080558 130 (E)--V 3.476973 5.080558 131 (A1)--V 4.145422 10.363153 132 (A1)--V 4.516445 10.178776 133 (T2)--V 4.529587 10.116230 134 (T2)--V 4.529587 10.116230 135 (T2)--V 4.529587 10.116230 Total kinetic energy from orbitals= 2.122542058281D+02 Exact polarizability: 93.858 0.000 93.858 0.000 0.000 93.858 Approx polarizability: 143.594 0.000 143.594 0.000 0.000 143.594 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 N(14) 0.41395 133.74790 47.72458 44.61350 2 C(13) 0.11353 127.62626 45.54022 42.57154 3 H(1) -0.00144 -6.45474 -2.30321 -2.15307 4 H(1) -0.00144 -6.45474 -2.30321 -2.15307 5 H(1) -0.00144 -6.45474 -2.30321 -2.15307 6 C(13) 0.11353 127.62626 45.54022 42.57154 7 H(1) -0.00144 -6.45474 -2.30321 -2.15307 8 H(1) -0.00144 -6.45474 -2.30321 -2.15307 9 H(1) -0.00144 -6.45474 -2.30321 -2.15307 10 C(13) 0.11353 127.62626 45.54022 42.57154 11 H(1) -0.00144 -6.45474 -2.30321 -2.15307 12 H(1) -0.00144 -6.45474 -2.30321 -2.15307 13 H(1) -0.00144 -6.45474 -2.30321 -2.15307 14 C(13) 0.11353 127.62626 45.54022 42.57154 15 H(1) -0.00144 -6.45474 -2.30321 -2.15307 16 H(1) -0.00144 -6.45474 -2.30321 -2.15307 17 H(1) -0.00144 -6.45474 -2.30321 -2.15307 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom -0.011485 -0.011485 0.022970 4 Atom 0.022970 -0.011485 -0.011485 5 Atom -0.011485 0.022970 -0.011485 6 Atom 0.000000 0.000000 0.000000 7 Atom -0.011485 0.022970 -0.011485 8 Atom -0.011485 -0.011485 0.022970 9 Atom 0.022970 -0.011485 -0.011485 10 Atom 0.000000 0.000000 0.000000 11 Atom 0.022970 -0.011485 -0.011485 12 Atom -0.011485 0.022970 -0.011485 13 Atom -0.011485 -0.011485 0.022970 14 Atom 0.000000 0.000000 0.000000 15 Atom -0.011485 -0.011485 0.022970 16 Atom 0.022970 -0.011485 -0.011485 17 Atom -0.011485 0.022970 -0.011485 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.056681 0.056681 0.056681 3 Atom 0.001888 -0.004868 -0.004868 4 Atom -0.004868 -0.004868 0.001888 5 Atom -0.004868 0.001888 -0.004868 6 Atom 0.056681 -0.056681 -0.056681 7 Atom -0.004868 -0.001888 0.004868 8 Atom 0.001888 0.004868 0.004868 9 Atom -0.004868 0.004868 -0.001888 10 Atom -0.056681 0.056681 -0.056681 11 Atom 0.004868 -0.004868 -0.001888 12 Atom 0.004868 0.001888 0.004868 13 Atom -0.001888 -0.004868 0.004868 14 Atom -0.056681 -0.056681 0.056681 15 Atom -0.001888 0.004868 -0.004868 16 Atom 0.004868 0.004868 0.001888 17 Atom 0.004868 -0.001888 -0.004868 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa 0.0000 0.000 0.000 0.000 -0.0526 -0.0919 0.9944 1 N(14) Bbb 0.0000 0.000 0.000 0.000 0.1604 0.9821 0.0993 Bcc 0.0000 0.000 0.000 0.000 0.9857 -0.1647 0.0369 Baa -0.0567 -7.606 -2.714 -2.537 0.7515 -0.0993 -0.6522 2 C(13) Bbb -0.0567 -7.606 -2.714 -2.537 -0.3192 0.8104 -0.4913 Bcc 0.1134 15.212 5.428 5.074 0.5774 0.5774 0.5774 Baa -0.0134 -7.135 -2.546 -2.380 0.7071 -0.7071 0.0000 3 H(1) Bbb -0.0110 -5.865 -2.093 -1.956 0.6930 0.6930 0.1987 Bcc 0.0244 13.000 4.639 4.336 -0.1405 -0.1405 0.9801 Baa -0.0134 -7.135 -2.546 -2.380 0.0000 0.7071 -0.7071 4 H(1) Bbb -0.0110 -5.865 -2.093 -1.956 0.1987 0.6930 0.6930 Bcc 0.0244 13.000 4.639 4.336 0.9801 -0.1405 -0.1405 Baa -0.0134 -7.135 -2.546 -2.380 0.7071 0.0000 -0.7071 5 H(1) Bbb -0.0110 -5.865 -2.093 -1.956 0.6930 0.1987 0.6930 Bcc 0.0244 13.000 4.639 4.336 -0.1405 0.9801 -0.1405 Baa -0.0567 -7.606 -2.714 -2.537 0.0108 0.7016 0.7125 6 C(13) Bbb -0.0567 -7.606 -2.714 -2.537 0.8164 -0.4176 0.3989 Bcc 0.1134 15.212 5.428 5.074 0.5774 0.5774 -0.5774 Baa -0.0134 -7.135 -2.546 -2.380 0.7071 0.0000 0.7071 7 H(1) Bbb -0.0110 -5.865 -2.093 -1.956 0.6930 0.1987 -0.6930 Bcc 0.0244 13.000 4.639 4.336 -0.1405 0.9801 0.1405 Baa -0.0134 -7.135 -2.546 -2.380 0.7071 -0.7071 0.0000 8 H(1) Bbb -0.0110 -5.865 -2.093 -1.956 0.6930 0.6930 -0.1987 Bcc 0.0244 13.000 4.639 4.336 0.1405 0.1405 0.9801 Baa -0.0134 -7.135 -2.546 -2.380 0.0000 0.7071 0.7071 9 H(1) Bbb -0.0110 -5.865 -2.093 -1.956 0.1987 0.6930 -0.6930 Bcc 0.0244 13.000 4.639 4.336 0.9801 -0.1405 0.1405 Baa -0.0567 -7.606 -2.714 -2.537 0.7822 0.1883 -0.5939 10 C(13) Bbb -0.0567 -7.606 -2.714 -2.537 0.2342 0.7945 0.5603 Bcc 0.1134 15.212 5.428 5.074 0.5774 -0.5774 0.5774 Baa -0.0134 -7.135 -2.546 -2.380 0.0000 0.7071 0.7071 11 H(1) Bbb -0.0110 -5.865 -2.093 -1.956 -0.1987 0.6930 -0.6930 Bcc 0.0244 13.000 4.639 4.336 0.9801 0.1405 -0.1405 Baa -0.0134 -7.135 -2.546 -2.380 0.7071 0.0000 -0.7071 12 H(1) Bbb -0.0110 -5.865 -2.093 -1.956 0.6930 -0.1987 0.6930 Bcc 0.0244 13.000 4.639 4.336 0.1405 0.9801 0.1405 Baa -0.0134 -7.135 -2.546 -2.380 0.7071 0.7071 0.0000 13 H(1) Bbb -0.0110 -5.865 -2.093 -1.956 0.6930 -0.6930 0.1987 Bcc 0.0244 13.000 4.639 4.336 -0.1405 0.1405 0.9801 Baa -0.0567 -7.606 -2.714 -2.537 0.6626 -0.0819 0.7445 14 C(13) Bbb -0.0567 -7.606 -2.714 -2.537 0.4771 0.8124 -0.3352 Bcc 0.1134 15.212 5.428 5.074 0.5774 -0.5774 -0.5774 Baa -0.0134 -7.135 -2.546 -2.380 0.7071 0.7071 0.0000 15 H(1) Bbb -0.0110 -5.865 -2.093 -1.956 0.6930 -0.6930 -0.1987 Bcc 0.0244 13.000 4.639 4.336 0.1405 -0.1405 0.9801 Baa -0.0134 -7.135 -2.546 -2.380 0.0000 0.7071 -0.7071 16 H(1) Bbb -0.0110 -5.865 -2.093 -1.956 -0.1987 0.6930 0.6930 Bcc 0.0244 13.000 4.639 4.336 0.9801 0.1405 0.1405 Baa -0.0134 -7.135 -2.546 -2.380 0.7071 0.0000 0.7071 17 H(1) Bbb -0.0110 -5.865 -2.093 -1.956 0.6930 -0.1987 -0.6930 Bcc 0.0244 13.000 4.639 4.336 0.1405 0.9801 -0.1405 --------------------------------------------------------------------------------- ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: [N(CH3)4]+ frequency Storage needed: 55694 in NPA, 73609 in NBO ( 805304753 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 N 1 S Cor( 1S) 1.99954 2 N 1 S Val( 2S) 1.34643 3 N 1 S Ryd( 3S) 0.00437 4 N 1 S Ryd( 4S) 0.00007 5 N 1 px Val( 2p) 1.32893 6 N 1 px Ryd( 3p) 0.00025 7 N 1 py Val( 2p) 1.32893 8 N 1 py Ryd( 3p) 0.00025 9 N 1 pz Val( 2p) 1.32893 10 N 1 pz Ryd( 3p) 0.00025 11 N 1 dxy Ryd( 3d) 0.00102 12 N 1 dxz Ryd( 3d) 0.00102 13 N 1 dyz Ryd( 3d) 0.00102 14 N 1 dx2y2 Ryd( 3d) 0.00064 15 N 1 dz2 Ryd( 3d) 0.00064 16 C 2 S Cor( 1S) 1.99949 17 C 2 S Val( 2S) 1.13345 18 C 2 S Ryd( 3S) 0.00145 19 C 2 S Ryd( 4S) 0.00004 20 C 2 px Val( 2p) 1.12293 21 C 2 px Ryd( 3p) 0.00561 22 C 2 py Val( 2p) 1.12293 23 C 2 py Ryd( 3p) 0.00561 24 C 2 pz Val( 2p) 1.12293 25 C 2 pz Ryd( 3p) 0.00561 26 C 2 dxy Ryd( 3d) 0.00115 27 C 2 dxz Ryd( 3d) 0.00115 28 C 2 dyz Ryd( 3d) 0.00115 29 C 2 dx2y2 Ryd( 3d) 0.00020 30 C 2 dz2 Ryd( 3d) 0.00020 31 H 3 S Val( 1S) 0.77989 32 H 3 S Ryd( 2S) 0.01641 33 H 3 px Ryd( 2p) 0.00016 34 H 3 py Ryd( 2p) 0.00016 35 H 3 pz Ryd( 2p) 0.00021 36 H 4 S Val( 1S) 0.77989 37 H 4 S Ryd( 2S) 0.01641 38 H 4 px Ryd( 2p) 0.00021 39 H 4 py Ryd( 2p) 0.00016 40 H 4 pz Ryd( 2p) 0.00016 41 H 5 S Val( 1S) 0.77989 42 H 5 S Ryd( 2S) 0.01641 43 H 5 px Ryd( 2p) 0.00016 44 H 5 py Ryd( 2p) 0.00021 45 H 5 pz Ryd( 2p) 0.00016 46 C 6 S Cor( 1S) 1.99949 47 C 6 S Val( 2S) 1.13345 48 C 6 S Ryd( 3S) 0.00145 49 C 6 S Ryd( 4S) 0.00004 50 C 6 px Val( 2p) 1.12293 51 C 6 px Ryd( 3p) 0.00561 52 C 6 py Val( 2p) 1.12293 53 C 6 py Ryd( 3p) 0.00561 54 C 6 pz Val( 2p) 1.12293 55 C 6 pz Ryd( 3p) 0.00561 56 C 6 dxy Ryd( 3d) 0.00115 57 C 6 dxz Ryd( 3d) 0.00115 58 C 6 dyz Ryd( 3d) 0.00115 59 C 6 dx2y2 Ryd( 3d) 0.00020 60 C 6 dz2 Ryd( 3d) 0.00020 61 H 7 S Val( 1S) 0.77989 62 H 7 S Ryd( 2S) 0.01641 63 H 7 px Ryd( 2p) 0.00016 64 H 7 py Ryd( 2p) 0.00021 65 H 7 pz Ryd( 2p) 0.00016 66 H 8 S Val( 1S) 0.77989 67 H 8 S Ryd( 2S) 0.01641 68 H 8 px Ryd( 2p) 0.00016 69 H 8 py Ryd( 2p) 0.00016 70 H 8 pz Ryd( 2p) 0.00021 71 H 9 S Val( 1S) 0.77989 72 H 9 S Ryd( 2S) 0.01641 73 H 9 px Ryd( 2p) 0.00021 74 H 9 py Ryd( 2p) 0.00016 75 H 9 pz Ryd( 2p) 0.00016 76 C 10 S Cor( 1S) 1.99949 77 C 10 S Val( 2S) 1.13345 78 C 10 S Ryd( 3S) 0.00145 79 C 10 S Ryd( 4S) 0.00004 80 C 10 px Val( 2p) 1.12293 81 C 10 px Ryd( 3p) 0.00561 82 C 10 py Val( 2p) 1.12293 83 C 10 py Ryd( 3p) 0.00561 84 C 10 pz Val( 2p) 1.12293 85 C 10 pz Ryd( 3p) 0.00561 86 C 10 dxy Ryd( 3d) 0.00115 87 C 10 dxz Ryd( 3d) 0.00115 88 C 10 dyz Ryd( 3d) 0.00115 89 C 10 dx2y2 Ryd( 3d) 0.00020 90 C 10 dz2 Ryd( 3d) 0.00020 91 H 11 S Val( 1S) 0.77989 92 H 11 S Ryd( 2S) 0.01641 93 H 11 px Ryd( 2p) 0.00021 94 H 11 py Ryd( 2p) 0.00016 95 H 11 pz Ryd( 2p) 0.00016 96 H 12 S Val( 1S) 0.77989 97 H 12 S Ryd( 2S) 0.01641 98 H 12 px Ryd( 2p) 0.00016 99 H 12 py Ryd( 2p) 0.00021 100 H 12 pz Ryd( 2p) 0.00016 101 H 13 S Val( 1S) 0.77989 102 H 13 S Ryd( 2S) 0.01641 103 H 13 px Ryd( 2p) 0.00016 104 H 13 py Ryd( 2p) 0.00016 105 H 13 pz Ryd( 2p) 0.00021 106 C 14 S Cor( 1S) 1.99949 107 C 14 S Val( 2S) 1.13345 108 C 14 S Ryd( 3S) 0.00145 109 C 14 S Ryd( 4S) 0.00004 110 C 14 px Val( 2p) 1.12293 111 C 14 px Ryd( 3p) 0.00561 112 C 14 py Val( 2p) 1.12293 113 C 14 py Ryd( 3p) 0.00561 114 C 14 pz Val( 2p) 1.12293 115 C 14 pz Ryd( 3p) 0.00561 116 C 14 dxy Ryd( 3d) 0.00115 117 C 14 dxz Ryd( 3d) 0.00115 118 C 14 dyz Ryd( 3d) 0.00115 119 C 14 dx2y2 Ryd( 3d) 0.00020 120 C 14 dz2 Ryd( 3d) 0.00020 121 H 15 S Val( 1S) 0.77989 122 H 15 S Ryd( 2S) 0.01641 123 H 15 px Ryd( 2p) 0.00016 124 H 15 py Ryd( 2p) 0.00016 125 H 15 pz Ryd( 2p) 0.00021 126 H 16 S Val( 1S) 0.77989 127 H 16 S Ryd( 2S) 0.01641 128 H 16 px Ryd( 2p) 0.00021 129 H 16 py Ryd( 2p) 0.00016 130 H 16 pz Ryd( 2p) 0.00016 131 H 17 S Val( 1S) 0.77989 132 H 17 S Ryd( 2S) 0.01641 133 H 17 px Ryd( 2p) 0.00016 134 H 17 py Ryd( 2p) 0.00021 135 H 17 pz Ryd( 2p) 0.00016 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.34232 1.99954 5.33322 0.00956 7.34232 C 2 -0.52390 1.99949 4.50224 0.02218 6.52390 H 3 0.20316 0.00000 0.77989 0.01696 0.79684 H 4 0.20316 0.00000 0.77989 0.01696 0.79684 H 5 0.20316 0.00000 0.77989 0.01696 0.79684 C 6 -0.52390 1.99949 4.50224 0.02218 6.52390 H 7 0.20316 0.00000 0.77989 0.01696 0.79684 H 8 0.20316 0.00000 0.77989 0.01696 0.79684 H 9 0.20316 0.00000 0.77989 0.01696 0.79684 C 10 -0.52390 1.99949 4.50224 0.02218 6.52390 H 11 0.20316 0.00000 0.77989 0.01696 0.79684 H 12 0.20316 0.00000 0.77989 0.01696 0.79684 H 13 0.20316 0.00000 0.77989 0.01696 0.79684 C 14 -0.52390 1.99949 4.50224 0.02218 6.52390 H 15 0.20316 0.00000 0.77989 0.01696 0.79684 H 16 0.20316 0.00000 0.77989 0.01696 0.79684 H 17 0.20316 0.00000 0.77989 0.01696 0.79684 ======================================================================= * Total * 0.00000 9.99749 32.70079 0.30173 43.00000 Natural Population -------------------------------------------------------- Core 9.99749 ( 99.9749% of 10) Valence 32.70079 ( 99.0933% of 33) Natural Minimal Basis 42.69827 ( 99.2983% of 43) Natural Rydberg Basis 0.30173 ( 0.7017% of 43) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.35)2p( 3.99) C 2 [core]2S( 1.13)2p( 3.37)3p( 0.02) H 3 1S( 0.78)2S( 0.02) H 4 1S( 0.78)2S( 0.02) H 5 1S( 0.78)2S( 0.02) C 6 [core]2S( 1.13)2p( 3.37)3p( 0.02) H 7 1S( 0.78)2S( 0.02) H 8 1S( 0.78)2S( 0.02) H 9 1S( 0.78)2S( 0.02) C 10 [core]2S( 1.13)2p( 3.37)3p( 0.02) H 11 1S( 0.78)2S( 0.02) H 12 1S( 0.78)2S( 0.02) H 13 1S( 0.78)2S( 0.02) C 14 [core]2S( 1.13)2p( 3.37)3p( 0.02) H 15 1S( 0.78)2S( 0.02) H 16 1S( 0.78)2S( 0.02) H 17 1S( 0.78)2S( 0.02) *************************************************** ******* Alpha spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 0.99979 -14.26625 2 N 1 S Val( 2S) 0.71510 -0.61342 3 N 1 S Ryd( 3S) 0.00396 1.71752 4 N 1 S Ryd( 4S) 0.00004 4.09558 5 N 1 px Val( 2p) 0.66292 -0.27922 6 N 1 px Ryd( 3p) 0.00013 0.96934 7 N 1 py Val( 2p) 0.66292 -0.27922 8 N 1 py Ryd( 3p) 0.00013 0.96934 9 N 1 pz Val( 2p) 0.66292 -0.27922 10 N 1 pz Ryd( 3p) 0.00013 0.96934 11 N 1 dxy Ryd( 3d) 0.00050 2.33363 12 N 1 dxz Ryd( 3d) 0.00050 2.33363 13 N 1 dyz Ryd( 3d) 0.00050 2.33363 14 N 1 dx2y2 Ryd( 3d) 0.00032 1.91216 15 N 1 dz2 Ryd( 3d) 0.00032 1.91216 16 C 2 S Cor( 1S) 0.99975 -10.08846 17 C 2 S Val( 2S) 0.57891 -0.28394 18 C 2 S Ryd( 3S) 0.00082 1.30949 19 C 2 S Ryd( 4S) 0.00003 4.28762 20 C 2 px Val( 2p) 0.57493 -0.09164 21 C 2 px Ryd( 3p) 0.00430 0.67209 22 C 2 py Val( 2p) 0.57493 -0.09164 23 C 2 py Ryd( 3p) 0.00430 0.67209 24 C 2 pz Val( 2p) 0.57493 -0.09164 25 C 2 pz Ryd( 3p) 0.00430 0.67209 26 C 2 dxy Ryd( 3d) 0.00058 2.45073 27 C 2 dxz Ryd( 3d) 0.00058 2.45073 28 C 2 dyz Ryd( 3d) 0.00058 2.45073 29 C 2 dx2y2 Ryd( 3d) 0.00009 2.05274 30 C 2 dz2 Ryd( 3d) 0.00009 2.05274 31 H 3 S Val( 1S) 0.40167 0.06226 32 H 3 S Ryd( 2S) 0.01581 0.68272 33 H 3 px Ryd( 2p) 0.00009 2.53701 34 H 3 py Ryd( 2p) 0.00009 2.53701 35 H 3 pz Ryd( 2p) 0.00012 2.56800 36 H 4 S Val( 1S) 0.40167 0.06226 37 H 4 S Ryd( 2S) 0.01581 0.68272 38 H 4 px Ryd( 2p) 0.00012 2.56800 39 H 4 py Ryd( 2p) 0.00009 2.53701 40 H 4 pz Ryd( 2p) 0.00009 2.53701 41 H 5 S Val( 1S) 0.40167 0.06226 42 H 5 S Ryd( 2S) 0.01581 0.68272 43 H 5 px Ryd( 2p) 0.00009 2.53701 44 H 5 py Ryd( 2p) 0.00012 2.56800 45 H 5 pz Ryd( 2p) 0.00009 2.53701 46 C 6 S Cor( 1S) 0.99975 -10.08846 47 C 6 S Val( 2S) 0.57891 -0.28394 48 C 6 S Ryd( 3S) 0.00082 1.30949 49 C 6 S Ryd( 4S) 0.00003 4.28762 50 C 6 px Val( 2p) 0.57493 -0.09164 51 C 6 px Ryd( 3p) 0.00430 0.67209 52 C 6 py Val( 2p) 0.57493 -0.09164 53 C 6 py Ryd( 3p) 0.00430 0.67209 54 C 6 pz Val( 2p) 0.57493 -0.09164 55 C 6 pz Ryd( 3p) 0.00430 0.67209 56 C 6 dxy Ryd( 3d) 0.00058 2.45073 57 C 6 dxz Ryd( 3d) 0.00058 2.45073 58 C 6 dyz Ryd( 3d) 0.00058 2.45073 59 C 6 dx2y2 Ryd( 3d) 0.00009 2.05274 60 C 6 dz2 Ryd( 3d) 0.00009 2.05274 61 H 7 S Val( 1S) 0.40167 0.06226 62 H 7 S Ryd( 2S) 0.01581 0.68272 63 H 7 px Ryd( 2p) 0.00009 2.53701 64 H 7 py Ryd( 2p) 0.00012 2.56800 65 H 7 pz Ryd( 2p) 0.00009 2.53701 66 H 8 S Val( 1S) 0.40167 0.06226 67 H 8 S Ryd( 2S) 0.01581 0.68272 68 H 8 px Ryd( 2p) 0.00009 2.53701 69 H 8 py Ryd( 2p) 0.00009 2.53701 70 H 8 pz Ryd( 2p) 0.00012 2.56800 71 H 9 S Val( 1S) 0.40167 0.06226 72 H 9 S Ryd( 2S) 0.01581 0.68272 73 H 9 px Ryd( 2p) 0.00012 2.56800 74 H 9 py Ryd( 2p) 0.00009 2.53701 75 H 9 pz Ryd( 2p) 0.00009 2.53701 76 C 10 S Cor( 1S) 0.99975 -10.08846 77 C 10 S Val( 2S) 0.57891 -0.28394 78 C 10 S Ryd( 3S) 0.00082 1.30949 79 C 10 S Ryd( 4S) 0.00003 4.28762 80 C 10 px Val( 2p) 0.57493 -0.09164 81 C 10 px Ryd( 3p) 0.00430 0.67209 82 C 10 py Val( 2p) 0.57493 -0.09164 83 C 10 py Ryd( 3p) 0.00430 0.67209 84 C 10 pz Val( 2p) 0.57493 -0.09164 85 C 10 pz Ryd( 3p) 0.00430 0.67209 86 C 10 dxy Ryd( 3d) 0.00058 2.45073 87 C 10 dxz Ryd( 3d) 0.00058 2.45073 88 C 10 dyz Ryd( 3d) 0.00058 2.45073 89 C 10 dx2y2 Ryd( 3d) 0.00009 2.05274 90 C 10 dz2 Ryd( 3d) 0.00009 2.05274 91 H 11 S Val( 1S) 0.40167 0.06226 92 H 11 S Ryd( 2S) 0.01581 0.68272 93 H 11 px Ryd( 2p) 0.00012 2.56800 94 H 11 py Ryd( 2p) 0.00009 2.53701 95 H 11 pz Ryd( 2p) 0.00009 2.53701 96 H 12 S Val( 1S) 0.40167 0.06226 97 H 12 S Ryd( 2S) 0.01581 0.68272 98 H 12 px Ryd( 2p) 0.00009 2.53701 99 H 12 py Ryd( 2p) 0.00012 2.56800 100 H 12 pz Ryd( 2p) 0.00009 2.53701 101 H 13 S Val( 1S) 0.40167 0.06226 102 H 13 S Ryd( 2S) 0.01581 0.68272 103 H 13 px Ryd( 2p) 0.00009 2.53701 104 H 13 py Ryd( 2p) 0.00009 2.53701 105 H 13 pz Ryd( 2p) 0.00012 2.56800 106 C 14 S Cor( 1S) 0.99975 -10.08846 107 C 14 S Val( 2S) 0.57891 -0.28394 108 C 14 S Ryd( 3S) 0.00082 1.30949 109 C 14 S Ryd( 4S) 0.00003 4.28762 110 C 14 px Val( 2p) 0.57493 -0.09164 111 C 14 px Ryd( 3p) 0.00430 0.67209 112 C 14 py Val( 2p) 0.57493 -0.09164 113 C 14 py Ryd( 3p) 0.00430 0.67209 114 C 14 pz Val( 2p) 0.57493 -0.09164 115 C 14 pz Ryd( 3p) 0.00430 0.67209 116 C 14 dxy Ryd( 3d) 0.00058 2.45073 117 C 14 dxz Ryd( 3d) 0.00058 2.45073 118 C 14 dyz Ryd( 3d) 0.00058 2.45073 119 C 14 dx2y2 Ryd( 3d) 0.00009 2.05274 120 C 14 dz2 Ryd( 3d) 0.00009 2.05274 121 H 15 S Val( 1S) 0.40167 0.06226 122 H 15 S Ryd( 2S) 0.01581 0.68272 123 H 15 px Ryd( 2p) 0.00009 2.53701 124 H 15 py Ryd( 2p) 0.00009 2.53701 125 H 15 pz Ryd( 2p) 0.00012 2.56800 126 H 16 S Val( 1S) 0.40167 0.06226 127 H 16 S Ryd( 2S) 0.01581 0.68272 128 H 16 px Ryd( 2p) 0.00012 2.56800 129 H 16 py Ryd( 2p) 0.00009 2.53701 130 H 16 pz Ryd( 2p) 0.00009 2.53701 131 H 17 S Val( 1S) 0.40167 0.06226 132 H 17 S Ryd( 2S) 0.01581 0.68272 133 H 17 px Ryd( 2p) 0.00009 2.53701 134 H 17 py Ryd( 2p) 0.00012 2.56800 135 H 17 pz Ryd( 2p) 0.00009 2.53701 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.21019 0.99979 2.70386 0.00654 3.71019 C 2 -0.31913 0.99975 2.30369 0.01569 3.31913 H 3 0.08223 0.00000 0.40167 0.01611 0.41777 H 4 0.08223 0.00000 0.40167 0.01611 0.41777 H 5 0.08223 0.00000 0.40167 0.01611 0.41777 C 6 -0.31913 0.99975 2.30369 0.01569 3.31913 H 7 0.08223 0.00000 0.40167 0.01611 0.41777 H 8 0.08223 0.00000 0.40167 0.01611 0.41777 H 9 0.08223 0.00000 0.40167 0.01611 0.41777 C 10 -0.31913 0.99975 2.30369 0.01569 3.31913 H 11 0.08223 0.00000 0.40167 0.01611 0.41777 H 12 0.08223 0.00000 0.40167 0.01611 0.41777 H 13 0.08223 0.00000 0.40167 0.01611 0.41777 C 14 -0.31913 0.99975 2.30369 0.01569 3.31913 H 15 0.08223 0.00000 0.40167 0.01611 0.41777 H 16 0.08223 0.00000 0.40167 0.01611 0.41777 H 17 0.08223 0.00000 0.40167 0.01611 0.41777 ======================================================================= * Total * -0.50000 4.99879 16.73866 0.26256 22.00000 Natural Population -------------------------------------------------------- Core 4.99879 ( 99.9758% of 5) Valence 16.73866 ( 98.4627% of 17) Natural Minimal Basis 21.73744 ( 98.8066% of 22) Natural Rydberg Basis 0.26256 ( 1.1934% of 22) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 0.72)2p( 1.99) C 2 [core]2S( 0.58)2p( 1.72)3p( 0.01) H 3 1S( 0.40)2S( 0.02) H 4 1S( 0.40)2S( 0.02) H 5 1S( 0.40)2S( 0.02) C 6 [core]2S( 0.58)2p( 1.72)3p( 0.01) H 7 1S( 0.40)2S( 0.02) H 8 1S( 0.40)2S( 0.02) H 9 1S( 0.40)2S( 0.02) C 10 [core]2S( 0.58)2p( 1.72)3p( 0.01) H 11 1S( 0.40)2S( 0.02) H 12 1S( 0.40)2S( 0.02) H 13 1S( 0.40)2S( 0.02) C 14 [core]2S( 0.58)2p( 1.72)3p( 0.01) H 15 1S( 0.40)2S( 0.02) H 16 1S( 0.40)2S( 0.02) H 17 1S( 0.40)2S( 0.02) NATURAL BOND ORBITAL ANALYSIS, alpha spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 20.98341 1.01659 5 17 0 0 1 0 0.01 2(2) 0.90 20.98341 1.01659 5 17 0 0 1 0 0.01 3(1) 0.80 20.98341 1.01659 5 17 0 0 1 0 0.01 4(2) 0.80 20.98341 1.01659 5 17 0 0 1 0 0.01 5(1) 0.70 20.94012 1.05988 5 16 0 1 1 0 0.01 6(2) 0.70 20.94012 1.05988 5 16 0 1 1 0 0.01 7(1) 0.60 15.83656 6.16344 5 0 0 17 1 15 0.21 8(2) 0.60 15.83656 6.16344 5 0 0 17 1 15 0.21 9(1) 0.50 15.83656 6.16344 5 0 0 17 1 15 0.21 10(2) 0.50 15.83656 6.16344 5 0 0 17 1 15 0.21 11(1) 0.90 20.98341 1.01659 5 17 0 0 1 0 0.01 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure --- Apparent excited state configuration --- The following "inverted" NBO labels reflect the actual hybrid overlap: NBO 2 has been relabelled BD* NBO 65 has been relabelled RY -------------------------------------------------------- Core 4.99879 ( 99.976% of 5) Valence Lewis 15.94215 ( 93.777% of 17) ================== ============================ Total Lewis 20.94094 ( 95.186% of 22) ----------------------------------------------------- Valence non-Lewis 0.80147 ( 3.643% of 22) Rydberg non-Lewis 0.25759 ( 1.171% of 22) ================== ============================ Total non-Lewis 1.05906 ( 4.814% of 22) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.99296) BD ( 1) N 1 - C 2 ( 66.06%) 0.8128* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0068 -0.0001 0.4999 0.0003 0.4999 0.0003 0.4999 0.0003 0.0101 0.0101 0.0101 0.0000 0.0000 ( 33.94%) 0.5826* C 2 s( 20.28%)p 3.92( 79.56%)d 0.01( 0.16%) 0.0003 0.4499 -0.0197 0.0017 -0.5144 -0.0251 -0.5144 -0.0251 -0.5144 -0.0251 0.0230 0.0230 0.0230 0.0000 0.0000 2. (0.05931) BD*( 1) N 1 - C 2 ( 33.94%) 0.5826* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0068 0.0001 -0.4999 -0.0003 -0.4999 -0.0003 -0.4999 -0.0003 -0.0101 -0.0101 -0.0101 0.0000 0.0000 ( 66.06%) -0.8128* C 2 s( 20.28%)p 3.92( 79.56%)d 0.01( 0.16%) -0.0003 -0.4499 0.0197 -0.0017 0.5144 0.0251 0.5144 0.0251 0.5144 0.0251 -0.0230 -0.0230 -0.0230 0.0000 0.0000 3. (0.99296) BD ( 1) N 1 - C 6 ( 66.06%) 0.8128* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0068 -0.0001 -0.4999 -0.0003 -0.4999 -0.0003 0.4999 0.0003 0.0101 -0.0101 -0.0101 0.0000 0.0000 ( 33.94%) 0.5826* C 6 s( 20.28%)p 3.92( 79.56%)d 0.01( 0.16%) 0.0003 0.4499 -0.0197 0.0017 0.5144 0.0251 0.5144 0.0251 -0.5144 -0.0251 0.0230 -0.0230 -0.0230 0.0000 0.0000 4. (0.99296) BD ( 1) N 1 - C 10 ( 66.06%) 0.8128* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0068 -0.0001 -0.4999 -0.0003 0.4999 0.0003 -0.4999 -0.0003 -0.0101 0.0101 -0.0101 0.0000 0.0000 ( 33.94%) 0.5826* C 10 s( 20.28%)p 3.92( 79.56%)d 0.01( 0.16%) 0.0003 0.4499 -0.0197 0.0017 0.5144 0.0251 -0.5144 -0.0251 0.5144 0.0251 -0.0230 0.0230 -0.0230 0.0000 0.0000 5. (0.99296) BD ( 1) N 1 - C 14 ( 66.06%) 0.8128* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0068 -0.0001 0.4999 0.0003 -0.4999 -0.0003 -0.4999 -0.0003 -0.0101 -0.0101 0.0101 0.0000 0.0000 ( 33.94%) 0.5826* C 14 s( 20.28%)p 3.92( 79.56%)d 0.01( 0.16%) 0.0003 0.4499 -0.0197 0.0017 -0.5144 -0.0251 0.5144 0.0251 0.5144 0.0251 -0.0230 -0.0230 0.0230 0.0000 0.0000 6. (0.99612) BD ( 1) C 2 - H 3 ( 62.72%) 0.7919* C 2 s( 26.58%)p 2.76( 73.37%)d 0.00( 0.05%) 0.0000 0.5156 0.0014 0.0000 0.4828 0.0080 0.4828 0.0080 -0.5169 0.0161 0.0101 -0.0134 -0.0134 0.0000 0.0054 ( 37.28%) 0.6106* H 3 s( 99.95%)p 0.00( 0.05%) 0.9993 0.0296 -0.0128 -0.0128 0.0118 7. (0.99612) BD ( 1) C 2 - H 4 ( 62.72%) 0.7919* C 2 s( 26.58%)p 2.76( 73.37%)d 0.00( 0.05%) 0.0000 0.5156 0.0014 0.0000 -0.5169 0.0161 0.4828 0.0080 0.4828 0.0080 -0.0134 -0.0134 0.0101 0.0047 -0.0027 ( 37.28%) 0.6106* H 4 s( 99.95%)p 0.00( 0.05%) 0.9993 0.0296 0.0118 -0.0128 -0.0128 8. (0.99612) BD ( 1) C 2 - H 5 ( 62.72%) 0.7919* C 2 s( 26.58%)p 2.76( 73.37%)d 0.00( 0.05%) 0.0000 0.5156 0.0014 0.0000 0.4828 0.0080 -0.5169 0.0161 0.4828 0.0080 -0.0134 0.0101 -0.0134 -0.0047 -0.0027 ( 37.28%) 0.6106* H 5 s( 99.95%)p 0.00( 0.05%) 0.9993 0.0296 -0.0128 0.0118 -0.0128 9. (0.99612) BD ( 1) C 6 - H 7 ( 62.72%) 0.7919* C 6 s( 26.58%)p 2.76( 73.37%)d 0.00( 0.05%) 0.0000 0.5156 0.0014 0.0000 -0.4828 -0.0080 0.5169 -0.0161 0.4828 0.0080 -0.0134 -0.0101 0.0134 -0.0047 -0.0027 ( 37.28%) 0.6106* H 7 s( 99.95%)p 0.00( 0.05%) 0.9993 0.0296 0.0128 -0.0118 -0.0128 10. (0.99612) BD ( 1) C 6 - H 8 ( 62.72%) 0.7919* C 6 s( 26.58%)p 2.76( 73.37%)d 0.00( 0.05%) 0.0000 0.5156 0.0014 0.0000 -0.4828 -0.0080 -0.4828 -0.0080 -0.5169 0.0161 0.0101 0.0134 0.0134 0.0000 0.0054 ( 37.28%) 0.6106* H 8 s( 99.95%)p 0.00( 0.05%) 0.9993 0.0296 0.0128 0.0128 0.0118 11. (0.99612) BD ( 1) C 6 - H 9 ( 62.72%) 0.7919* C 6 s( 26.58%)p 2.76( 73.37%)d 0.00( 0.05%) 0.0000 -0.5156 -0.0014 0.0000 -0.5169 0.0161 0.4828 0.0080 -0.4828 -0.0080 0.0134 -0.0134 0.0101 -0.0047 0.0027 ( 37.28%) 0.6106* H 9 s( 99.95%)p 0.00( 0.05%) -0.9993 -0.0296 0.0118 -0.0128 0.0128 12. (0.99612) BD ( 1) C 10 - H 11 ( 62.72%) 0.7919* C 10 s( 26.58%)p 2.76( 73.37%)d 0.00( 0.05%) 0.0000 0.5156 0.0014 0.0000 0.5169 -0.0161 0.4828 0.0080 -0.4828 -0.0080 0.0134 -0.0134 -0.0101 0.0047 -0.0027 ( 37.28%) 0.6106* H 11 s( 99.95%)p 0.00( 0.05%) 0.9993 0.0296 -0.0118 -0.0128 0.0128 13. (0.99612) BD ( 1) C 10 - H 12 ( 62.72%) 0.7919* C 10 s( 26.58%)p 2.76( 73.37%)d 0.00( 0.05%) 0.0000 0.5156 0.0014 0.0000 -0.4828 -0.0080 -0.5169 0.0161 -0.4828 -0.0080 0.0134 0.0101 0.0134 -0.0047 -0.0027 ( 37.28%) 0.6106* H 12 s( 99.95%)p 0.00( 0.05%) 0.9993 0.0296 0.0128 0.0118 0.0128 14. (0.99612) BD ( 1) C 10 - H 13 ( 62.72%) 0.7919* C 10 s( 26.58%)p 2.76( 73.37%)d 0.00( 0.05%) 0.0000 0.5156 0.0014 0.0000 -0.4828 -0.0080 0.4828 0.0080 0.5169 -0.0161 -0.0101 -0.0134 0.0134 0.0000 0.0054 ( 37.28%) 0.6106* H 13 s( 99.95%)p 0.00( 0.05%) 0.9993 0.0296 0.0128 -0.0128 -0.0118 15. (0.99612) BD ( 1) C 14 - H 15 ( 62.72%) 0.7919* C 14 s( 26.58%)p 2.76( 73.37%)d 0.00( 0.05%) 0.0000 0.5156 0.0014 0.0000 0.4828 0.0080 -0.4828 -0.0080 0.5169 -0.0161 -0.0101 0.0134 -0.0134 0.0000 0.0054 ( 37.28%) 0.6106* H 15 s( 99.95%)p 0.00( 0.05%) 0.9993 0.0296 -0.0128 0.0128 -0.0118 16. (0.99612) BD ( 1) C 14 - H 16 ( 62.72%) 0.7919* C 14 s( 26.58%)p 2.76( 73.37%)d 0.00( 0.05%) 0.0000 -0.5156 -0.0014 0.0000 0.5169 -0.0161 0.4828 0.0080 0.4828 0.0080 -0.0134 -0.0134 -0.0101 -0.0047 0.0027 ( 37.28%) 0.6106* H 16 s( 99.95%)p 0.00( 0.05%) -0.9993 -0.0296 -0.0118 -0.0128 -0.0128 17. (0.99612) BD ( 1) C 14 - H 17 ( 62.72%) 0.7919* C 14 s( 26.58%)p 2.76( 73.37%)d 0.00( 0.05%) 0.0000 0.5156 0.0014 0.0000 0.4828 0.0080 0.5169 -0.0161 -0.4828 -0.0080 0.0134 -0.0101 -0.0134 -0.0047 -0.0027 ( 37.28%) 0.6106* H 17 s( 99.95%)p 0.00( 0.05%) 0.9993 0.0296 -0.0128 -0.0118 0.0128 18. (0.99979) CR ( 1) N 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (0.99975) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (0.99975) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 -0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (0.99975) CR ( 1) C 10 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.99975) CR ( 1) C 14 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 -0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (0.00431) RY*( 1) N 1 s(100.00%) 0.0000 0.0136 0.9996 0.0250 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (0.00032) RY*( 2) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 25. (0.00032) RY*( 3) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 26. (0.00027) RY*( 4) N 1 s( 0.00%)p 1.00( 1.62%)d60.74( 98.38%) 0.0000 0.0000 0.0000 0.0000 -0.0201 -0.1257 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9919 0.0000 0.0000 27. (0.00027) RY*( 5) N 1 s( 0.00%)p 1.00( 1.62%)d60.74( 98.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0201 -0.1257 0.9919 0.0000 0.0000 0.0000 0.0000 28. (0.00027) RY*( 6) N 1 s( 0.00%)p 1.00( 1.62%)d60.74( 98.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0201 -0.1257 0.0000 0.0000 0.0000 0.9919 0.0000 0.0000 0.0000 29. (0.00013) RY*( 7) N 1 s( 0.00%)p 1.00( 98.42%)d 0.02( 1.58%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0032 0.9921 0.1256 0.0000 0.0000 0.0000 0.0000 30. (0.00013) RY*( 8) N 1 s( 0.00%)p 1.00( 98.42%)d 0.02( 1.58%) 0.0000 0.0000 0.0000 0.0000 -0.0032 0.9921 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1256 0.0000 0.0000 31. (0.00013) RY*( 9) N 1 s( 0.00%)p 1.00( 98.42%)d 0.02( 1.58%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0032 0.9921 0.0000 0.0000 0.0000 0.1256 0.0000 0.0000 0.0000 32. (0.00004) RY*(10) N 1 s(100.00%) 33. (0.01325) RY*( 1) C 2 s( 0.62%)p99.99( 95.32%)d 6.59( 4.06%) 0.0000 0.0087 0.0684 -0.0375 0.0343 -0.5626 0.0343 -0.5626 0.0343 -0.5626 0.1164 0.1164 0.1164 0.0000 0.0000 34. (0.00125) RY*( 2) C 2 s( 0.00%)p 1.00( 88.59%)d 0.13( 11.41%) 0.0000 0.0000 0.0000 0.0000 0.0088 0.6654 -0.0088 -0.6656 0.0000 0.0002 0.0001 -0.1859 0.1858 -0.2122 -0.0001 35. (0.00125) RY*( 3) C 2 s( 0.00%)p 1.00( 88.59%)d 0.13( 11.41%) 0.0000 0.0000 0.0000 0.0000 -0.0051 -0.3844 -0.0051 -0.3840 0.0102 0.7684 0.2146 -0.1072 -0.1074 0.0001 -0.2122 36. (0.00060) RY*( 4) C 2 s( 93.34%)p 0.01( 1.29%)d 0.06( 5.37%) 0.0000 0.0047 0.9645 0.0549 -0.0081 0.0651 -0.0081 0.0651 -0.0081 0.0651 0.1338 0.1338 0.1338 0.0000 0.0000 37. (0.00001) RY*( 5) C 2 s( 99.81%)p 0.00( 0.19%)d 0.00( 0.00%) 38. (0.00001) RY*( 6) C 2 s( 2.14%)p 2.59( 5.53%)d43.23( 92.34%) 39. (0.00001) RY*( 7) C 2 s( 2.06%)p 2.70( 5.56%)d44.80( 92.37%) 40. (0.00001) RY*( 8) C 2 s( 2.01%)p 2.78( 5.59%)d45.91( 92.40%) 41. (0.00001) RY*( 9) C 2 s( 0.00%)p 1.00( 4.84%)d19.65( 95.16%) 42. (0.00001) RY*(10) C 2 s( 0.00%)p 1.00( 4.84%)d19.65( 95.16%) 43. (0.01683) RY*( 1) H 3 s( 99.55%)p 0.00( 0.45%) -0.0301 0.9973 0.0077 0.0077 0.0663 44. (0.00003) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 45. (0.00003) RY*( 3) H 3 s( 0.45%)p99.99( 99.55%) 46. (0.00000) RY*( 4) H 3 s( 0.05%)p99.99( 99.95%) 47. (0.01683) RY*( 1) H 4 s( 99.55%)p 0.00( 0.45%) -0.0301 0.9973 0.0663 0.0077 0.0077 48. (0.00003) RY*( 2) H 4 s( 0.42%)p99.99( 99.58%) 49. (0.00003) RY*( 3) H 4 s( 0.03%)p99.99( 99.97%) 50. (0.00000) RY*( 4) H 4 s( 0.05%)p99.99( 99.95%) 51. (0.01683) RY*( 1) H 5 s( 99.55%)p 0.00( 0.45%) -0.0301 0.9973 0.0077 0.0663 0.0077 52. (0.00003) RY*( 2) H 5 s( 0.42%)p99.99( 99.58%) 53. (0.00003) RY*( 3) H 5 s( 0.03%)p99.99( 99.97%) 54. (0.00000) RY*( 4) H 5 s( 0.05%)p99.99( 99.95%) 55. (0.01325) RY*( 1) C 6 s( 0.62%)p99.99( 95.32%)d 6.59( 4.06%) 0.0000 0.0087 0.0684 -0.0375 -0.0343 0.5626 -0.0343 0.5626 0.0343 -0.5626 0.1164 -0.1164 -0.1164 0.0000 0.0000 56. (0.00125) RY*( 2) C 6 s( 0.00%)p 1.00( 88.59%)d 0.13( 11.41%) 0.0000 0.0000 0.0000 0.0000 0.0088 0.6654 -0.0088 -0.6656 0.0000 -0.0002 -0.0001 -0.1859 0.1858 0.2122 0.0001 57. (0.00125) RY*( 3) C 6 s( 0.00%)p 1.00( 88.59%)d 0.13( 11.41%) 0.0000 0.0000 0.0000 0.0000 0.0051 0.3844 0.0051 0.3840 0.0102 0.7684 0.2146 0.1072 0.1074 0.0001 -0.2122 58. (0.00060) RY*( 4) C 6 s( 93.34%)p 0.01( 1.29%)d 0.06( 5.37%) 0.0000 0.0047 0.9645 0.0549 0.0081 -0.0651 0.0081 -0.0651 -0.0081 0.0651 0.1338 -0.1338 -0.1338 0.0000 0.0000 59. (0.00001) RY*( 5) C 6 s( 99.81%)p 0.00( 0.19%)d 0.00( 0.00%) 60. (0.00001) RY*( 6) C 6 s( 2.14%)p 2.59( 5.53%)d43.23( 92.34%) 61. (0.00001) RY*( 7) C 6 s( 2.06%)p 2.70( 5.56%)d44.80( 92.37%) 62. (0.00001) RY*( 8) C 6 s( 2.01%)p 2.78( 5.59%)d45.91( 92.40%) 63. (0.00001) RY*( 9) C 6 s( 0.00%)p 1.00( 4.84%)d19.65( 95.16%) 64. (0.00001) RY*(10) C 6 s( 0.00%)p 1.00( 4.84%)d19.65( 95.16%) 65. (0.01683) RY ( 1) H 7 s( 99.55%)p 0.00( 0.45%) -0.0301 0.9973 -0.0077 -0.0663 0.0077 66. (0.00003) RY*( 2) H 7 s( 0.42%)p99.99( 99.58%) 67. (0.00003) RY*( 3) H 7 s( 0.03%)p99.99( 99.97%) 68. (0.00000) RY*( 4) H 7 s( 0.05%)p99.99( 99.95%) 69. (0.01683) RY*( 1) H 8 s( 99.55%)p 0.00( 0.45%) -0.0301 0.9973 -0.0077 -0.0077 0.0663 70. (0.00003) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 71. (0.00003) RY*( 3) H 8 s( 0.45%)p99.99( 99.55%) 72. (0.00000) RY*( 4) H 8 s( 0.05%)p99.99( 99.95%) 73. (0.01683) RY*( 1) H 9 s( 99.55%)p 0.00( 0.45%) -0.0301 0.9973 -0.0663 -0.0077 0.0077 74. (0.00003) RY*( 2) H 9 s( 0.42%)p99.99( 99.58%) 75. (0.00003) RY*( 3) H 9 s( 0.03%)p99.99( 99.97%) 76. (0.00000) RY*( 4) H 9 s( 0.05%)p99.99( 99.95%) 77. (0.01325) RY*( 1) C 10 s( 0.62%)p99.99( 95.32%)d 6.59( 4.06%) 0.0000 0.0087 0.0684 -0.0375 -0.0343 0.5626 0.0343 -0.5626 -0.0343 0.5626 -0.1164 0.1164 -0.1164 0.0000 0.0000 78. (0.00125) RY*( 2) C 10 s( 0.00%)p 1.00( 88.59%)d 0.13( 11.41%) 0.0000 0.0000 0.0000 0.0000 0.0088 0.6654 0.0088 0.6656 0.0000 0.0002 0.0001 0.1859 0.1858 0.2122 0.0001 79. (0.00125) RY*( 3) C 10 s( 0.00%)p 1.00( 88.59%)d 0.13( 11.41%) 0.0000 0.0000 0.0000 0.0000 -0.0051 -0.3844 0.0051 0.3840 0.0102 0.7684 0.2146 0.1072 -0.1074 -0.0001 0.2122 80. (0.00060) RY*( 4) C 10 s( 93.34%)p 0.01( 1.29%)d 0.06( 5.37%) 0.0000 0.0047 0.9645 0.0549 0.0081 -0.0651 -0.0081 0.0651 0.0081 -0.0651 -0.1338 0.1338 -0.1338 0.0000 0.0000 81. (0.00001) RY*( 5) C 10 s( 99.81%)p 0.00( 0.19%)d 0.00( 0.00%) 82. (0.00001) RY*( 6) C 10 s( 2.14%)p 2.59( 5.53%)d43.23( 92.34%) 83. (0.00001) RY*( 7) C 10 s( 2.06%)p 2.70( 5.56%)d44.80( 92.37%) 84. (0.00001) RY*( 8) C 10 s( 2.01%)p 2.78( 5.59%)d45.91( 92.40%) 85. (0.00001) RY*( 9) C 10 s( 0.00%)p 1.00( 4.84%)d19.65( 95.16%) 86. (0.00001) RY*(10) C 10 s( 0.00%)p 1.00( 4.84%)d19.65( 95.16%) 87. (0.01683) RY*( 1) H 11 s( 99.55%)p 0.00( 0.45%) -0.0301 0.9973 -0.0663 0.0077 -0.0077 88. (0.00003) RY*( 2) H 11 s( 0.42%)p99.99( 99.58%) 89. (0.00003) RY*( 3) H 11 s( 0.03%)p99.99( 99.97%) 90. (0.00000) RY*( 4) H 11 s( 0.05%)p99.99( 99.95%) 91. (0.01683) RY*( 1) H 12 s( 99.55%)p 0.00( 0.45%) -0.0301 0.9973 -0.0077 0.0663 -0.0077 92. (0.00003) RY*( 2) H 12 s( 0.42%)p99.99( 99.58%) 93. (0.00003) RY*( 3) H 12 s( 0.03%)p99.99( 99.97%) 94. (0.00000) RY*( 4) H 12 s( 0.05%)p99.99( 99.95%) 95. (0.01683) RY*( 1) H 13 s( 99.55%)p 0.00( 0.45%) -0.0301 0.9973 -0.0077 0.0077 -0.0663 96. (0.00003) RY*( 2) H 13 s( 0.00%)p 1.00(100.00%) 97. (0.00003) RY*( 3) H 13 s( 0.45%)p99.99( 99.55%) 98. (0.00000) RY*( 4) H 13 s( 0.05%)p99.99( 99.95%) 99. (0.01325) RY*( 1) C 14 s( 0.62%)p99.99( 95.32%)d 6.59( 4.06%) 0.0000 0.0087 0.0684 -0.0375 0.0343 -0.5626 -0.0343 0.5626 -0.0343 0.5626 -0.1164 -0.1164 0.1164 0.0000 0.0000 100. (0.00125) RY*( 2) C 14 s( 0.00%)p 1.00( 88.59%)d 0.13( 11.41%) 0.0000 0.0000 0.0000 0.0000 0.0088 0.6654 0.0088 0.6656 0.0000 -0.0002 -0.0001 0.1859 0.1858 -0.2122 -0.0001 101. (0.00125) RY*( 3) C 14 s( 0.00%)p 1.00( 88.59%)d 0.13( 11.41%) 0.0000 0.0000 0.0000 0.0000 0.0051 0.3844 -0.0051 -0.3840 0.0102 0.7684 0.2146 -0.1072 0.1074 -0.0001 0.2122 102. (0.00060) RY*( 4) C 14 s( 93.34%)p 0.01( 1.29%)d 0.06( 5.37%) 0.0000 0.0047 0.9645 0.0549 -0.0081 0.0651 0.0081 -0.0651 0.0081 -0.0651 -0.1338 -0.1338 0.1338 0.0000 0.0000 103. (0.00001) RY*( 5) C 14 s( 99.81%)p 0.00( 0.19%)d 0.00( 0.00%) 104. (0.00001) RY*( 6) C 14 s( 2.14%)p 2.59( 5.53%)d43.23( 92.34%) 105. (0.00001) RY*( 7) C 14 s( 2.06%)p 2.70( 5.56%)d44.80( 92.37%) 106. (0.00001) RY*( 8) C 14 s( 2.01%)p 2.78( 5.59%)d45.91( 92.40%) 107. (0.00001) RY*( 9) C 14 s( 0.00%)p 1.00( 4.84%)d19.65( 95.16%) 108. (0.00001) RY*(10) C 14 s( 0.00%)p 1.00( 4.84%)d19.65( 95.16%) 109. (0.01683) RY*( 1) H 15 s( 99.55%)p 0.00( 0.45%) -0.0301 0.9973 0.0077 -0.0077 -0.0663 110. (0.00003) RY*( 2) H 15 s( 0.00%)p 1.00(100.00%) 111. (0.00003) RY*( 3) H 15 s( 0.45%)p99.99( 99.55%) 112. (0.00000) RY*( 4) H 15 s( 0.05%)p99.99( 99.95%) 113. (0.01683) RY*( 1) H 16 s( 99.55%)p 0.00( 0.45%) -0.0301 0.9973 0.0663 -0.0077 -0.0077 114. (0.00003) RY*( 2) H 16 s( 0.42%)p99.99( 99.58%) 115. (0.00003) RY*( 3) H 16 s( 0.03%)p99.99( 99.97%) 116. (0.00000) RY*( 4) H 16 s( 0.05%)p99.99( 99.95%) 117. (0.01683) RY*( 1) H 17 s( 99.55%)p 0.00( 0.45%) -0.0301 0.9973 0.0077 -0.0663 -0.0077 118. (0.00003) RY*( 2) H 17 s( 0.42%)p99.99( 99.58%) 119. (0.00003) RY*( 3) H 17 s( 0.03%)p99.99( 99.97%) 120. (0.00000) RY*( 4) H 17 s( 0.05%)p99.99( 99.95%) 121. (0.05931) BD*( 1) N 1 - C 6 ( 33.94%) 0.5826* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0068 0.0001 0.4999 0.0003 0.4999 0.0003 -0.4999 -0.0003 -0.0101 0.0101 0.0101 0.0000 0.0000 ( 66.06%) -0.8128* C 6 s( 20.28%)p 3.92( 79.56%)d 0.01( 0.16%) -0.0003 -0.4499 0.0197 -0.0017 -0.5144 -0.0251 -0.5144 -0.0251 0.5144 0.0251 -0.0230 0.0230 0.0230 0.0000 0.0000 122. (0.05931) BD*( 1) N 1 - C 10 ( 33.94%) 0.5826* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0068 0.0001 0.4999 0.0003 -0.4999 -0.0003 0.4999 0.0003 0.0101 -0.0101 0.0101 0.0000 0.0000 ( 66.06%) -0.8128* C 10 s( 20.28%)p 3.92( 79.56%)d 0.01( 0.16%) -0.0003 -0.4499 0.0197 -0.0017 -0.5144 -0.0251 0.5144 0.0251 -0.5144 -0.0251 0.0230 -0.0230 0.0230 0.0000 0.0000 123. (0.05931) BD*( 1) N 1 - C 14 ( 33.94%) 0.5826* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0068 0.0001 -0.4999 -0.0003 0.4999 0.0003 0.4999 0.0003 0.0101 0.0101 -0.0101 0.0000 0.0000 ( 66.06%) -0.8128* C 14 s( 20.28%)p 3.92( 79.56%)d 0.01( 0.16%) -0.0003 -0.4499 0.0197 -0.0017 0.5144 0.0251 -0.5144 -0.0251 -0.5144 -0.0251 0.0230 0.0230 -0.0230 0.0000 0.0000 124. (0.04702) BD*( 1) C 2 - H 3 ( 37.28%) 0.6106* C 2 s( 26.58%)p 2.76( 73.37%)d 0.00( 0.05%) 0.0000 -0.5156 -0.0014 0.0000 -0.4828 -0.0080 -0.4828 -0.0080 0.5169 -0.0161 -0.0101 0.0134 0.0134 0.0000 -0.0054 ( 62.72%) -0.7919* H 3 s( 99.95%)p 0.00( 0.05%) -0.9993 -0.0296 0.0128 0.0128 -0.0118 125. (0.04702) BD*( 1) C 2 - H 4 ( 37.28%) 0.6106* C 2 s( 26.58%)p 2.76( 73.37%)d 0.00( 0.05%) 0.0000 -0.5156 -0.0014 0.0000 0.5169 -0.0161 -0.4828 -0.0080 -0.4828 -0.0080 0.0134 0.0134 -0.0101 -0.0047 0.0027 ( 62.72%) -0.7919* H 4 s( 99.95%)p 0.00( 0.05%) -0.9993 -0.0296 -0.0118 0.0128 0.0128 126. (0.04702) BD*( 1) C 2 - H 5 ( 37.28%) 0.6106* C 2 s( 26.58%)p 2.76( 73.37%)d 0.00( 0.05%) 0.0000 -0.5156 -0.0014 0.0000 -0.4828 -0.0080 0.5169 -0.0161 -0.4828 -0.0080 0.0134 -0.0101 0.0134 0.0047 0.0027 ( 62.72%) -0.7919* H 5 s( 99.95%)p 0.00( 0.05%) -0.9993 -0.0296 0.0128 -0.0118 0.0128 127. (0.04702) BD*( 1) C 6 - H 7 ( 37.28%) 0.6106* C 6 s( 26.58%)p 2.76( 73.37%)d 0.00( 0.05%) 0.0000 -0.5156 -0.0014 0.0000 0.4828 0.0080 -0.5169 0.0161 -0.4828 -0.0080 0.0134 0.0101 -0.0134 0.0047 0.0027 ( 62.72%) -0.7919* H 7 s( 99.95%)p 0.00( 0.05%) -0.9993 -0.0296 -0.0128 0.0118 0.0128 128. (0.04702) BD*( 1) C 6 - H 8 ( 37.28%) 0.6106* C 6 s( 26.58%)p 2.76( 73.37%)d 0.00( 0.05%) 0.0000 -0.5156 -0.0014 0.0000 0.4828 0.0080 0.4828 0.0080 0.5169 -0.0161 -0.0101 -0.0134 -0.0134 0.0000 -0.0054 ( 62.72%) -0.7919* H 8 s( 99.95%)p 0.00( 0.05%) -0.9993 -0.0296 -0.0128 -0.0128 -0.0118 129. (0.04702) BD*( 1) C 6 - H 9 ( 37.28%) 0.6106* C 6 s( 26.58%)p 2.76( 73.37%)d 0.00( 0.05%) 0.0000 0.5156 0.0014 0.0000 0.5169 -0.0161 -0.4828 -0.0080 0.4828 0.0080 -0.0134 0.0134 -0.0101 0.0047 -0.0027 ( 62.72%) -0.7919* H 9 s( 99.95%)p 0.00( 0.05%) 0.9993 0.0296 -0.0118 0.0128 -0.0128 130. (0.04702) BD*( 1) C 10 - H 11 ( 37.28%) 0.6106* C 10 s( 26.58%)p 2.76( 73.37%)d 0.00( 0.05%) 0.0000 -0.5156 -0.0014 0.0000 -0.5169 0.0161 -0.4828 -0.0080 0.4828 0.0080 -0.0134 0.0134 0.0101 -0.0047 0.0027 ( 62.72%) -0.7919* H 11 s( 99.95%)p 0.00( 0.05%) -0.9993 -0.0296 0.0118 0.0128 -0.0128 131. (0.04702) BD*( 1) C 10 - H 12 ( 37.28%) 0.6106* C 10 s( 26.58%)p 2.76( 73.37%)d 0.00( 0.05%) 0.0000 -0.5156 -0.0014 0.0000 0.4828 0.0080 0.5169 -0.0161 0.4828 0.0080 -0.0134 -0.0101 -0.0134 0.0047 0.0027 ( 62.72%) -0.7919* H 12 s( 99.95%)p 0.00( 0.05%) -0.9993 -0.0296 -0.0128 -0.0118 -0.0128 132. (0.04702) BD*( 1) C 10 - H 13 ( 37.28%) 0.6106* C 10 s( 26.58%)p 2.76( 73.37%)d 0.00( 0.05%) 0.0000 -0.5156 -0.0014 0.0000 0.4828 0.0080 -0.4828 -0.0080 -0.5169 0.0161 0.0101 0.0134 -0.0134 0.0000 -0.0054 ( 62.72%) -0.7919* H 13 s( 99.95%)p 0.00( 0.05%) -0.9993 -0.0296 -0.0128 0.0128 0.0118 133. (0.04702) BD*( 1) C 14 - H 15 ( 37.28%) 0.6106* C 14 s( 26.58%)p 2.76( 73.37%)d 0.00( 0.05%) 0.0000 -0.5156 -0.0014 0.0000 -0.4828 -0.0080 0.4828 0.0080 -0.5169 0.0161 0.0101 -0.0134 0.0134 0.0000 -0.0054 ( 62.72%) -0.7919* H 15 s( 99.95%)p 0.00( 0.05%) -0.9993 -0.0296 0.0128 -0.0128 0.0118 134. (0.04702) BD*( 1) C 14 - H 16 ( 37.28%) 0.6106* C 14 s( 26.58%)p 2.76( 73.37%)d 0.00( 0.05%) 0.0000 0.5156 0.0014 0.0000 -0.5169 0.0161 -0.4828 -0.0080 -0.4828 -0.0080 0.0134 0.0134 0.0101 0.0047 -0.0027 ( 62.72%) -0.7919* H 16 s( 99.95%)p 0.00( 0.05%) 0.9993 0.0296 0.0118 0.0128 0.0128 135. (0.04702) BD*( 1) C 14 - H 17 ( 37.28%) 0.6106* C 14 s( 26.58%)p 2.76( 73.37%)d 0.00( 0.05%) 0.0000 -0.5156 -0.0014 0.0000 -0.4828 -0.0080 -0.5169 0.0161 0.4828 0.0080 -0.0134 0.0101 0.0134 0.0047 0.0027 ( 62.72%) -0.7919* H 17 s( 99.95%)p 0.00( 0.05%) -0.9993 -0.0296 0.0128 0.0118 -0.0128 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 6. BD ( 1) C 2 - H 3 129.0 45.0 125.8 45.0 3.2 -- -- -- 7. BD ( 1) C 2 - H 4 56.7 138.9 55.0 135.6 3.2 -- -- -- 8. BD ( 1) C 2 - H 5 56.7 311.1 55.0 314.4 3.2 -- -- -- 9. BD ( 1) C 6 - H 7 56.7 131.1 55.0 134.4 3.2 -- -- -- 10. BD ( 1) C 6 - H 8 129.0 225.0 125.8 225.0 3.2 -- -- -- 11. BD ( 1) C 6 - H 9 56.7 318.9 55.0 315.6 3.2 -- -- -- 12. BD ( 1) C 10 - H 11 123.3 41.1 125.0 44.4 3.2 -- -- -- 13. BD ( 1) C 10 - H 12 123.3 228.9 125.0 225.6 3.2 -- -- -- 14. BD ( 1) C 10 - H 13 51.0 135.0 54.2 135.0 3.2 -- -- -- 15. BD ( 1) C 14 - H 15 51.0 315.0 54.2 315.0 3.2 -- -- -- 16. BD ( 1) C 14 - H 16 123.3 221.1 125.0 224.4 3.2 -- -- -- 17. BD ( 1) C 14 - H 17 123.3 48.9 125.0 45.6 3.2 -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.25 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) N 1 - C 2 / 57. RY*( 3) C 6 0.57 1.57 0.038 1. BD ( 1) N 1 - C 2 / 78. RY*( 2) C 10 0.42 1.57 0.033 1. BD ( 1) N 1 - C 2 /100. RY*( 2) C 14 0.42 1.57 0.033 1. BD ( 1) N 1 - C 2 /128. BD*( 1) C 6 - H 8 0.43 1.13 0.028 1. BD ( 1) N 1 - C 2 /131. BD*( 1) C 10 - H 12 0.43 1.13 0.028 1. BD ( 1) N 1 - C 2 /134. BD*( 1) C 14 - H 16 0.43 1.13 0.028 2. BD*( 1) N 1 - C 2 / 33. RY*( 1) C 2 3.45 0.40 0.175 2. BD*( 1) N 1 - C 2 / 36. RY*( 4) C 2 0.35 1.19 0.105 3. BD ( 1) N 1 - C 6 / 35. RY*( 3) C 2 0.57 1.57 0.038 3. BD ( 1) N 1 - C 6 / 78. RY*( 2) C 10 0.42 1.57 0.033 3. BD ( 1) N 1 - C 6 /100. RY*( 2) C 14 0.42 1.57 0.033 3. BD ( 1) N 1 - C 6 /124. BD*( 1) C 2 - H 3 0.43 1.13 0.028 3. BD ( 1) N 1 - C 6 /130. BD*( 1) C 10 - H 11 0.43 1.13 0.028 3. BD ( 1) N 1 - C 6 /135. BD*( 1) C 14 - H 17 0.43 1.13 0.028 4. BD ( 1) N 1 - C 10 / 34. RY*( 2) C 2 0.42 1.57 0.033 4. BD ( 1) N 1 - C 10 / 56. RY*( 2) C 6 0.42 1.57 0.033 4. BD ( 1) N 1 - C 10 /101. RY*( 3) C 14 0.57 1.57 0.038 4. BD ( 1) N 1 - C 10 /126. BD*( 1) C 2 - H 5 0.43 1.13 0.028 4. BD ( 1) N 1 - C 10 /129. BD*( 1) C 6 - H 9 0.43 1.13 0.028 4. BD ( 1) N 1 - C 10 /133. BD*( 1) C 14 - H 15 0.43 1.13 0.028 5. BD ( 1) N 1 - C 14 / 34. RY*( 2) C 2 0.42 1.57 0.033 5. BD ( 1) N 1 - C 14 / 56. RY*( 2) C 6 0.42 1.57 0.033 5. BD ( 1) N 1 - C 14 / 79. RY*( 3) C 10 0.57 1.57 0.038 5. BD ( 1) N 1 - C 14 /125. BD*( 1) C 2 - H 4 0.43 1.13 0.028 5. BD ( 1) N 1 - C 14 /127. BD*( 1) C 6 - H 7 0.43 1.13 0.028 5. BD ( 1) N 1 - C 14 /132. BD*( 1) C 10 - H 13 0.43 1.13 0.028 6. BD ( 1) C 2 - H 3 /121. BD*( 1) N 1 - C 6 1.18 0.76 0.039 7. BD ( 1) C 2 - H 4 /123. BD*( 1) N 1 - C 14 1.18 0.76 0.039 8. BD ( 1) C 2 - H 5 /122. BD*( 1) N 1 - C 10 1.18 0.76 0.039 9. BD ( 1) C 6 - H 7 /123. BD*( 1) N 1 - C 14 1.18 0.76 0.039 10. BD ( 1) C 6 - H 8 / 2. BD*( 1) N 1 - C 2 1.18 0.76 0.039 11. BD ( 1) C 6 - H 9 /122. BD*( 1) N 1 - C 10 1.18 0.76 0.039 12. BD ( 1) C 10 - H 11 /121. BD*( 1) N 1 - C 6 1.18 0.76 0.039 13. BD ( 1) C 10 - H 12 / 2. BD*( 1) N 1 - C 2 1.18 0.76 0.039 14. BD ( 1) C 10 - H 13 /123. BD*( 1) N 1 - C 14 1.18 0.76 0.039 15. BD ( 1) C 14 - H 15 /122. BD*( 1) N 1 - C 10 1.18 0.76 0.039 16. BD ( 1) C 14 - H 16 / 2. BD*( 1) N 1 - C 2 1.18 0.76 0.039 17. BD ( 1) C 14 - H 17 /121. BD*( 1) N 1 - C 6 1.18 0.76 0.039 18. CR ( 1) N 1 / 33. RY*( 1) C 2 0.47 14.92 0.107 18. CR ( 1) N 1 / 55. RY*( 1) C 6 0.47 14.92 0.107 18. CR ( 1) N 1 / 77. RY*( 1) C 10 0.47 14.92 0.107 18. CR ( 1) N 1 / 99. RY*( 1) C 14 0.47 14.92 0.107 19. CR ( 1) C 2 / 43. RY*( 1) H 3 0.30 10.77 0.072 19. CR ( 1) C 2 / 47. RY*( 1) H 4 0.30 10.77 0.072 19. CR ( 1) C 2 / 51. RY*( 1) H 5 0.30 10.77 0.072 20. CR ( 1) C 6 / 65. RY ( 1) H 7 0.30 10.77 0.072 20. CR ( 1) C 6 / 69. RY*( 1) H 8 0.30 10.77 0.072 20. CR ( 1) C 6 / 73. RY*( 1) H 9 0.30 10.77 0.072 21. CR ( 1) C 10 / 87. RY*( 1) H 11 0.30 10.77 0.072 21. CR ( 1) C 10 / 91. RY*( 1) H 12 0.30 10.77 0.072 21. CR ( 1) C 10 / 95. RY*( 1) H 13 0.30 10.77 0.072 22. CR ( 1) C 14 /109. RY*( 1) H 15 0.30 10.77 0.072 22. CR ( 1) C 14 /113. RY*( 1) H 16 0.30 10.77 0.072 22. CR ( 1) C 14 /117. RY*( 1) H 17 0.30 10.77 0.072 121. BD*( 1) N 1 - C 6 / 55. RY*( 1) C 6 3.45 0.40 0.175 121. BD*( 1) N 1 - C 6 / 58. RY*( 4) C 6 0.35 1.19 0.105 122. BD*( 1) N 1 - C 10 / 77. RY*( 1) C 10 3.45 0.40 0.175 122. BD*( 1) N 1 - C 10 / 80. RY*( 4) C 10 0.35 1.19 0.105 123. BD*( 1) N 1 - C 14 / 99. RY*( 1) C 14 3.45 0.40 0.175 123. BD*( 1) N 1 - C 14 /102. RY*( 4) C 14 0.35 1.19 0.105 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12N) 1. BD ( 1) N 1 - C 2 0.99296 -0.68295 57(v),128(v),131(v),134(v) 78(v),100(v) 2. BD*( 1) N 1 - C 2 0.05931 0.24546 3. BD ( 1) N 1 - C 6 0.99296 -0.68295 35(v),124(v),130(v),135(v) 100(v),78(v) 4. BD ( 1) N 1 - C 10 0.99296 -0.68295 101(v),126(v),129(v),133(v) 34(v),56(v) 5. BD ( 1) N 1 - C 14 0.99296 -0.68295 79(v),125(v),127(v),132(v) 56(v),34(v) 6. BD ( 1) C 2 - H 3 0.99612 -0.51192 121(v) 7. BD ( 1) C 2 - H 4 0.99612 -0.51192 123(v) 8. BD ( 1) C 2 - H 5 0.99612 -0.51192 122(v) 9. BD ( 1) C 6 - H 7 0.99612 -0.51192 123(v) 10. BD ( 1) C 6 - H 8 0.99612 -0.51192 2(v) 11. BD ( 1) C 6 - H 9 0.99612 -0.51192 122(v) 12. BD ( 1) C 10 - H 11 0.99612 -0.51192 121(v) 13. BD ( 1) C 10 - H 12 0.99612 -0.51192 2(v) 14. BD ( 1) C 10 - H 13 0.99612 -0.51192 123(v) 15. BD ( 1) C 14 - H 15 0.99612 -0.51192 122(v) 16. BD ( 1) C 14 - H 16 0.99612 -0.51192 2(v) 17. BD ( 1) C 14 - H 17 0.99612 -0.51192 121(v) 18. CR ( 1) N 1 0.99979 -14.26618 33(v),55(v),77(v),99(v) 19. CR ( 1) C 2 0.99975 -10.08824 43(v),47(v),51(v) 20. CR ( 1) C 6 0.99975 -10.08824 65(v),69(v),73(v) 21. CR ( 1) C 10 0.99975 -10.08824 87(v),91(v),95(v) 22. CR ( 1) C 14 0.99975 -10.08824 109(v),113(v),117(v) 23. RY*( 1) N 1 0.00431 1.72679 24. RY*( 2) N 1 0.00032 1.91216 25. RY*( 3) N 1 0.00032 1.91216 26. RY*( 4) N 1 0.00027 2.34331 27. RY*( 5) N 1 0.00027 2.34331 28. RY*( 6) N 1 0.00027 2.34331 29. RY*( 7) N 1 0.00013 0.95746 30. RY*( 8) N 1 0.00013 0.95746 31. RY*( 9) N 1 0.00013 0.95746 32. RY*( 10) N 1 0.00004 4.08411 33. RY*( 1) C 2 0.01325 0.65024 34. RY*( 2) C 2 0.00125 0.88377 35. RY*( 3) C 2 0.00125 0.88377 36. RY*( 4) C 2 0.00060 1.44016 37. RY*( 5) C 2 0.00001 4.22681 38. RY*( 6) C 2 0.00001 2.30777 39. RY*( 7) C 2 0.00001 2.30970 40. RY*( 8) C 2 0.00001 2.31097 41. RY*( 9) C 2 0.00001 2.01254 42. RY*( 10) C 2 0.00001 2.01254 43. RY*( 1) H 3 0.01683 0.68035 44. RY*( 2) H 3 0.00003 2.35316 45. RY*( 3) H 3 0.00003 2.37061 46. RY*( 4) H 3 0.00000 2.89963 47. RY*( 1) H 4 0.01683 0.68035 48. RY*( 2) H 4 0.00003 2.36952 49. RY*( 3) H 4 0.00003 2.35426 50. RY*( 4) H 4 0.00000 2.89963 51. RY*( 1) H 5 0.01683 0.68035 52. RY*( 2) H 5 0.00003 2.36952 53. RY*( 3) H 5 0.00003 2.35426 54. RY*( 4) H 5 0.00000 2.89963 55. RY*( 1) C 6 0.01325 0.65024 56. RY*( 2) C 6 0.00125 0.88377 57. RY*( 3) C 6 0.00125 0.88377 58. RY*( 4) C 6 0.00060 1.44016 59. RY*( 5) C 6 0.00001 4.22681 60. RY*( 6) C 6 0.00001 2.30777 61. RY*( 7) C 6 0.00001 2.30970 62. RY*( 8) C 6 0.00001 2.31097 63. RY*( 9) C 6 0.00001 2.01254 64. RY*( 10) C 6 0.00001 2.01254 65. RY ( 1) H 7 0.01683 0.68035 66. RY*( 2) H 7 0.00003 2.36952 67. RY*( 3) H 7 0.00003 2.35426 68. RY*( 4) H 7 0.00000 2.89963 69. RY*( 1) H 8 0.01683 0.68035 70. RY*( 2) H 8 0.00003 2.35316 71. RY*( 3) H 8 0.00003 2.37061 72. RY*( 4) H 8 0.00000 2.89963 73. RY*( 1) H 9 0.01683 0.68035 74. RY*( 2) H 9 0.00003 2.36952 75. RY*( 3) H 9 0.00003 2.35426 76. RY*( 4) H 9 0.00000 2.89963 77. RY*( 1) C 10 0.01325 0.65024 78. RY*( 2) C 10 0.00125 0.88377 79. RY*( 3) C 10 0.00125 0.88377 80. RY*( 4) C 10 0.00060 1.44016 81. RY*( 5) C 10 0.00001 4.22681 82. RY*( 6) C 10 0.00001 2.30777 83. RY*( 7) C 10 0.00001 2.30970 84. RY*( 8) C 10 0.00001 2.31097 85. RY*( 9) C 10 0.00001 2.01254 86. RY*( 10) C 10 0.00001 2.01254 87. RY*( 1) H 11 0.01683 0.68035 88. RY*( 2) H 11 0.00003 2.36952 89. RY*( 3) H 11 0.00003 2.35426 90. RY*( 4) H 11 0.00000 2.89963 91. RY*( 1) H 12 0.01683 0.68035 92. RY*( 2) H 12 0.00003 2.36952 93. RY*( 3) H 12 0.00003 2.35426 94. RY*( 4) H 12 0.00000 2.89963 95. RY*( 1) H 13 0.01683 0.68035 96. RY*( 2) H 13 0.00003 2.35316 97. RY*( 3) H 13 0.00003 2.37061 98. RY*( 4) H 13 0.00000 2.89963 99. RY*( 1) C 14 0.01325 0.65024 100. RY*( 2) C 14 0.00125 0.88377 101. RY*( 3) C 14 0.00125 0.88377 102. RY*( 4) C 14 0.00060 1.44016 103. RY*( 5) C 14 0.00001 4.22681 104. RY*( 6) C 14 0.00001 2.30777 105. RY*( 7) C 14 0.00001 2.30970 106. RY*( 8) C 14 0.00001 2.31097 107. RY*( 9) C 14 0.00001 2.01254 108. RY*( 10) C 14 0.00001 2.01254 109. RY*( 1) H 15 0.01683 0.68035 110. RY*( 2) H 15 0.00003 2.35316 111. RY*( 3) H 15 0.00003 2.37061 112. RY*( 4) H 15 0.00000 2.89963 113. RY*( 1) H 16 0.01683 0.68035 114. RY*( 2) H 16 0.00003 2.36952 115. RY*( 3) H 16 0.00003 2.35426 116. RY*( 4) H 16 0.00000 2.89963 117. RY*( 1) H 17 0.01683 0.68035 118. RY*( 2) H 17 0.00003 2.36952 119. RY*( 3) H 17 0.00003 2.35426 120. RY*( 4) H 17 0.00000 2.89963 121. BD*( 1) N 1 - C 6 0.05931 0.24546 122. BD*( 1) N 1 - C 10 0.05931 0.24546 123. BD*( 1) N 1 - C 14 0.05931 0.24546 124. BD*( 1) C 2 - H 3 0.04702 0.44536 125. BD*( 1) C 2 - H 4 0.04702 0.44536 126. BD*( 1) C 2 - H 5 0.04702 0.44536 127. BD*( 1) C 6 - H 7 0.04702 0.44536 128. BD*( 1) C 6 - H 8 0.04702 0.44536 129. BD*( 1) C 6 - H 9 0.04702 0.44536 130. BD*( 1) C 10 - H 11 0.04702 0.44536 131. BD*( 1) C 10 - H 12 0.04702 0.44536 132. BD*( 1) C 10 - H 13 0.04702 0.44536 133. BD*( 1) C 14 - H 15 0.04702 0.44536 134. BD*( 1) C 14 - H 16 0.04702 0.44536 135. BD*( 1) C 14 - H 17 0.04702 0.44536 ------------------------------- Total Lewis 20.92410 ( 95.1096%) Valence non-Lewis 0.80147 ( 3.6431%) Rydberg non-Lewis 0.27443 ( 1.2474%) ------------------------------- Total unit 1 22.00000 (100.0000%) Charge unit 1 -0.50000 *************************************************** ******* Beta spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 0.99976 -14.26368 2 N 1 S Val( 2S) 0.63133 -0.60276 3 N 1 S Ryd( 3S) 0.00042 1.71994 4 N 1 S Ryd( 4S) 0.00003 4.09826 5 N 1 px Val( 2p) 0.66601 -0.27681 6 N 1 px Ryd( 3p) 0.00012 0.97190 7 N 1 py Val( 2p) 0.66601 -0.27681 8 N 1 py Ryd( 3p) 0.00012 0.97190 9 N 1 pz Val( 2p) 0.66601 -0.27681 10 N 1 pz Ryd( 3p) 0.00012 0.97190 11 N 1 dxy Ryd( 3d) 0.00052 2.33562 12 N 1 dxz Ryd( 3d) 0.00052 2.33562 13 N 1 dyz Ryd( 3d) 0.00052 2.33562 14 N 1 dx2y2 Ryd( 3d) 0.00033 1.91346 15 N 1 dz2 Ryd( 3d) 0.00033 1.91346 16 C 2 S Cor( 1S) 0.99974 -10.08653 17 C 2 S Val( 2S) 0.55455 -0.27449 18 C 2 S Ryd( 3S) 0.00063 1.31381 19 C 2 S Ryd( 4S) 0.00001 4.29236 20 C 2 px Val( 2p) 0.54800 -0.08337 21 C 2 px Ryd( 3p) 0.00131 0.67622 22 C 2 py Val( 2p) 0.54800 -0.08337 23 C 2 py Ryd( 3p) 0.00131 0.67622 24 C 2 pz Val( 2p) 0.54800 -0.08337 25 C 2 pz Ryd( 3p) 0.00131 0.67622 26 C 2 dxy Ryd( 3d) 0.00057 2.45636 27 C 2 dxz Ryd( 3d) 0.00057 2.45636 28 C 2 dyz Ryd( 3d) 0.00057 2.45636 29 C 2 dx2y2 Ryd( 3d) 0.00010 2.05789 30 C 2 dz2 Ryd( 3d) 0.00010 2.05789 31 H 3 S Val( 1S) 0.37822 0.06687 32 H 3 S Ryd( 2S) 0.00060 0.68734 33 H 3 px Ryd( 2p) 0.00008 2.53830 34 H 3 py Ryd( 2p) 0.00008 2.53830 35 H 3 pz Ryd( 2p) 0.00009 2.57263 36 H 4 S Val( 1S) 0.37822 0.06687 37 H 4 S Ryd( 2S) 0.00060 0.68734 38 H 4 px Ryd( 2p) 0.00009 2.57263 39 H 4 py Ryd( 2p) 0.00008 2.53830 40 H 4 pz Ryd( 2p) 0.00008 2.53830 41 H 5 S Val( 1S) 0.37822 0.06687 42 H 5 S Ryd( 2S) 0.00060 0.68734 43 H 5 px Ryd( 2p) 0.00008 2.53830 44 H 5 py Ryd( 2p) 0.00009 2.57263 45 H 5 pz Ryd( 2p) 0.00008 2.53830 46 C 6 S Cor( 1S) 0.99974 -10.08653 47 C 6 S Val( 2S) 0.55455 -0.27449 48 C 6 S Ryd( 3S) 0.00063 1.31381 49 C 6 S Ryd( 4S) 0.00001 4.29236 50 C 6 px Val( 2p) 0.54800 -0.08337 51 C 6 px Ryd( 3p) 0.00131 0.67622 52 C 6 py Val( 2p) 0.54800 -0.08337 53 C 6 py Ryd( 3p) 0.00131 0.67622 54 C 6 pz Val( 2p) 0.54800 -0.08337 55 C 6 pz Ryd( 3p) 0.00131 0.67622 56 C 6 dxy Ryd( 3d) 0.00057 2.45636 57 C 6 dxz Ryd( 3d) 0.00057 2.45636 58 C 6 dyz Ryd( 3d) 0.00057 2.45636 59 C 6 dx2y2 Ryd( 3d) 0.00010 2.05789 60 C 6 dz2 Ryd( 3d) 0.00010 2.05789 61 H 7 S Val( 1S) 0.37822 0.06687 62 H 7 S Ryd( 2S) 0.00060 0.68734 63 H 7 px Ryd( 2p) 0.00008 2.53830 64 H 7 py Ryd( 2p) 0.00009 2.57263 65 H 7 pz Ryd( 2p) 0.00008 2.53830 66 H 8 S Val( 1S) 0.37822 0.06687 67 H 8 S Ryd( 2S) 0.00060 0.68734 68 H 8 px Ryd( 2p) 0.00008 2.53830 69 H 8 py Ryd( 2p) 0.00008 2.53830 70 H 8 pz Ryd( 2p) 0.00009 2.57263 71 H 9 S Val( 1S) 0.37822 0.06687 72 H 9 S Ryd( 2S) 0.00060 0.68734 73 H 9 px Ryd( 2p) 0.00009 2.57263 74 H 9 py Ryd( 2p) 0.00008 2.53830 75 H 9 pz Ryd( 2p) 0.00008 2.53830 76 C 10 S Cor( 1S) 0.99974 -10.08653 77 C 10 S Val( 2S) 0.55455 -0.27449 78 C 10 S Ryd( 3S) 0.00063 1.31381 79 C 10 S Ryd( 4S) 0.00001 4.29236 80 C 10 px Val( 2p) 0.54800 -0.08337 81 C 10 px Ryd( 3p) 0.00131 0.67622 82 C 10 py Val( 2p) 0.54800 -0.08337 83 C 10 py Ryd( 3p) 0.00131 0.67622 84 C 10 pz Val( 2p) 0.54800 -0.08337 85 C 10 pz Ryd( 3p) 0.00131 0.67622 86 C 10 dxy Ryd( 3d) 0.00057 2.45636 87 C 10 dxz Ryd( 3d) 0.00057 2.45636 88 C 10 dyz Ryd( 3d) 0.00057 2.45636 89 C 10 dx2y2 Ryd( 3d) 0.00010 2.05789 90 C 10 dz2 Ryd( 3d) 0.00010 2.05789 91 H 11 S Val( 1S) 0.37822 0.06687 92 H 11 S Ryd( 2S) 0.00060 0.68734 93 H 11 px Ryd( 2p) 0.00009 2.57263 94 H 11 py Ryd( 2p) 0.00008 2.53830 95 H 11 pz Ryd( 2p) 0.00008 2.53830 96 H 12 S Val( 1S) 0.37822 0.06687 97 H 12 S Ryd( 2S) 0.00060 0.68734 98 H 12 px Ryd( 2p) 0.00008 2.53830 99 H 12 py Ryd( 2p) 0.00009 2.57263 100 H 12 pz Ryd( 2p) 0.00008 2.53830 101 H 13 S Val( 1S) 0.37822 0.06687 102 H 13 S Ryd( 2S) 0.00060 0.68734 103 H 13 px Ryd( 2p) 0.00008 2.53830 104 H 13 py Ryd( 2p) 0.00008 2.53830 105 H 13 pz Ryd( 2p) 0.00009 2.57263 106 C 14 S Cor( 1S) 0.99974 -10.08653 107 C 14 S Val( 2S) 0.55455 -0.27449 108 C 14 S Ryd( 3S) 0.00063 1.31381 109 C 14 S Ryd( 4S) 0.00001 4.29236 110 C 14 px Val( 2p) 0.54800 -0.08337 111 C 14 px Ryd( 3p) 0.00131 0.67622 112 C 14 py Val( 2p) 0.54800 -0.08337 113 C 14 py Ryd( 3p) 0.00131 0.67622 114 C 14 pz Val( 2p) 0.54800 -0.08337 115 C 14 pz Ryd( 3p) 0.00131 0.67622 116 C 14 dxy Ryd( 3d) 0.00057 2.45636 117 C 14 dxz Ryd( 3d) 0.00057 2.45636 118 C 14 dyz Ryd( 3d) 0.00057 2.45636 119 C 14 dx2y2 Ryd( 3d) 0.00010 2.05789 120 C 14 dz2 Ryd( 3d) 0.00010 2.05789 121 H 15 S Val( 1S) 0.37822 0.06687 122 H 15 S Ryd( 2S) 0.00060 0.68734 123 H 15 px Ryd( 2p) 0.00008 2.53830 124 H 15 py Ryd( 2p) 0.00008 2.53830 125 H 15 pz Ryd( 2p) 0.00009 2.57263 126 H 16 S Val( 1S) 0.37822 0.06687 127 H 16 S Ryd( 2S) 0.00060 0.68734 128 H 16 px Ryd( 2p) 0.00009 2.57263 129 H 16 py Ryd( 2p) 0.00008 2.53830 130 H 16 pz Ryd( 2p) 0.00008 2.53830 131 H 17 S Val( 1S) 0.37822 0.06687 132 H 17 S Ryd( 2S) 0.00060 0.68734 133 H 17 px Ryd( 2p) 0.00008 2.53830 134 H 17 py Ryd( 2p) 0.00009 2.57263 135 H 17 pz Ryd( 2p) 0.00008 2.53830 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.13213 0.99976 2.62935 0.00302 3.63213 C 2 -0.20477 0.99974 2.19855 0.00649 3.20477 H 3 0.12093 0.00000 0.37822 0.00085 0.37907 H 4 0.12093 0.00000 0.37822 0.00085 0.37907 H 5 0.12093 0.00000 0.37822 0.00085 0.37907 C 6 -0.20477 0.99974 2.19855 0.00649 3.20477 H 7 0.12093 0.00000 0.37822 0.00085 0.37907 H 8 0.12093 0.00000 0.37822 0.00085 0.37907 H 9 0.12093 0.00000 0.37822 0.00085 0.37907 C 10 -0.20477 0.99974 2.19855 0.00649 3.20477 H 11 0.12093 0.00000 0.37822 0.00085 0.37907 H 12 0.12093 0.00000 0.37822 0.00085 0.37907 H 13 0.12093 0.00000 0.37822 0.00085 0.37907 C 14 -0.20477 0.99974 2.19855 0.00649 3.20477 H 15 0.12093 0.00000 0.37822 0.00085 0.37907 H 16 0.12093 0.00000 0.37822 0.00085 0.37907 H 17 0.12093 0.00000 0.37822 0.00085 0.37907 ======================================================================= * Total * 0.50000 4.99870 15.96213 0.03917 21.00000 Natural Population -------------------------------------------------------- Core 4.99870 ( 99.9739% of 5) Valence 15.96213 ( 99.7633% of 16) Natural Minimal Basis 20.96083 ( 99.8135% of 21) Natural Rydberg Basis 0.03917 ( 0.1865% of 21) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 0.63)2p( 2.00) C 2 [core]2S( 0.55)2p( 1.64) H 3 1S( 0.38) H 4 1S( 0.38) H 5 1S( 0.38) C 6 [core]2S( 0.55)2p( 1.64) H 7 1S( 0.38) H 8 1S( 0.38) H 9 1S( 0.38) C 10 [core]2S( 0.55)2p( 1.64) H 11 1S( 0.38) H 12 1S( 0.38) H 13 1S( 0.38) C 14 [core]2S( 0.55)2p( 1.64) H 15 1S( 0.38) H 16 1S( 0.38) H 17 1S( 0.38) NATURAL BOND ORBITAL ANALYSIS, beta spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 20.91541 0.08459 5 16 0 0 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 4.99869 ( 99.974% of 5) Valence Lewis 15.91671 ( 99.479% of 16) ================== ============================ Total Lewis 20.91541 ( 99.597% of 21) ----------------------------------------------------- Valence non-Lewis 0.06397 ( 0.305% of 21) Rydberg non-Lewis 0.02062 ( 0.098% of 21) ================== ============================ Total non-Lewis 0.08459 ( 0.403% of 21) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.99252) BD ( 1) N 1 - C 2 ( 65.95%) 0.8121* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.4999 -0.0072 0.0000 0.4999 -0.0004 0.4999 -0.0004 0.4999 -0.0004 0.0103 0.0103 0.0103 0.0000 0.0000 ( 34.05%) 0.5835* C 2 s( 19.33%)p 4.17( 80.50%)d 0.01( 0.18%) 0.0003 0.4391 -0.0206 0.0018 -0.5174 -0.0243 -0.5174 -0.0243 -0.5174 -0.0243 0.0242 0.0242 0.0242 0.0000 0.0000 2. (0.99252) BD ( 1) N 1 - C 6 ( 65.95%) 0.8121* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.4999 0.0072 0.0000 0.4999 -0.0004 0.4999 -0.0004 -0.4999 0.0004 -0.0103 0.0103 0.0103 0.0000 0.0000 ( 34.05%) 0.5835* C 6 s( 19.33%)p 4.17( 80.50%)d 0.01( 0.18%) -0.0003 -0.4391 0.0206 -0.0018 -0.5174 -0.0243 -0.5174 -0.0243 0.5174 0.0243 -0.0242 0.0242 0.0242 0.0000 0.0000 3. (0.99252) BD ( 1) N 1 - C 10 ( 65.95%) 0.8121* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.4999 0.0072 0.0000 0.4999 -0.0004 -0.4999 0.0004 0.4999 -0.0004 0.0103 -0.0103 0.0103 0.0000 0.0000 ( 34.05%) 0.5835* C 10 s( 19.33%)p 4.17( 80.50%)d 0.01( 0.18%) -0.0003 -0.4391 0.0206 -0.0018 -0.5174 -0.0243 0.5174 0.0243 -0.5174 -0.0243 0.0242 -0.0242 0.0242 0.0000 0.0000 4. (0.99252) BD ( 1) N 1 - C 14 ( 65.95%) 0.8121* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.4999 -0.0072 0.0000 0.4999 -0.0004 -0.4999 0.0004 -0.4999 0.0004 -0.0103 -0.0103 0.0103 0.0000 0.0000 ( 34.05%) 0.5835* C 14 s( 19.33%)p 4.17( 80.50%)d 0.01( 0.18%) 0.0003 0.4391 -0.0206 0.0018 -0.5174 -0.0243 0.5174 0.0243 0.5174 0.0243 -0.0242 -0.0242 0.0242 0.0000 0.0000 5. (0.99555) BD ( 1) C 2 - H 3 ( 62.11%) 0.7881* C 2 s( 26.90%)p 2.72( 73.05%)d 0.00( 0.06%) 0.0000 0.5186 0.0019 0.0000 0.4790 0.0094 0.4790 0.0094 -0.5207 0.0170 0.0077 -0.0150 -0.0150 0.0000 0.0065 ( 37.89%) 0.6155* H 3 s( 99.95%)p 0.00( 0.05%) 0.9993 0.0283 -0.0130 -0.0130 0.0128 6. (0.99555) BD ( 1) C 2 - H 4 ( 62.11%) 0.7881* C 2 s( 26.90%)p 2.72( 73.05%)d 0.00( 0.06%) 0.0000 0.5186 0.0019 0.0000 -0.5207 0.0170 0.4790 0.0094 0.4790 0.0094 -0.0150 -0.0150 0.0077 0.0056 -0.0032 ( 37.89%) 0.6155* H 4 s( 99.95%)p 0.00( 0.05%) 0.9993 0.0283 0.0128 -0.0130 -0.0130 7. (0.99555) BD ( 1) C 2 - H 5 ( 62.11%) 0.7881* C 2 s( 26.90%)p 2.72( 73.05%)d 0.00( 0.06%) 0.0000 0.5186 0.0019 0.0000 0.4790 0.0094 -0.5207 0.0170 0.4790 0.0094 -0.0150 0.0077 -0.0150 -0.0056 -0.0032 ( 37.89%) 0.6155* H 5 s( 99.95%)p 0.00( 0.05%) 0.9993 0.0283 -0.0130 0.0128 -0.0130 8. (0.99555) BD ( 1) C 6 - H 7 ( 62.11%) 0.7881* C 6 s( 26.90%)p 2.72( 73.05%)d 0.00( 0.06%) 0.0000 0.5186 0.0019 0.0000 -0.4790 -0.0094 0.5207 -0.0170 0.4790 0.0094 -0.0150 -0.0077 0.0150 -0.0056 -0.0032 ( 37.89%) 0.6155* H 7 s( 99.95%)p 0.00( 0.05%) 0.9993 0.0283 0.0130 -0.0128 -0.0130 9. (0.99555) BD ( 1) C 6 - H 8 ( 62.11%) 0.7881* C 6 s( 26.90%)p 2.72( 73.05%)d 0.00( 0.06%) 0.0000 0.5186 0.0019 0.0000 -0.4790 -0.0094 -0.4790 -0.0094 -0.5207 0.0170 0.0077 0.0150 0.0150 0.0000 0.0065 ( 37.89%) 0.6155* H 8 s( 99.95%)p 0.00( 0.05%) 0.9993 0.0283 0.0130 0.0130 0.0128 10. (0.99555) BD ( 1) C 6 - H 9 ( 62.11%) 0.7881* C 6 s( 26.90%)p 2.72( 73.05%)d 0.00( 0.06%) 0.0000 -0.5186 -0.0019 0.0000 -0.5207 0.0170 0.4790 0.0094 -0.4790 -0.0094 0.0150 -0.0150 0.0077 -0.0056 0.0032 ( 37.89%) 0.6155* H 9 s( 99.95%)p 0.00( 0.05%) -0.9993 -0.0283 0.0128 -0.0130 0.0130 11. (0.99555) BD ( 1) C 10 - H 11 ( 62.11%) 0.7881* C 10 s( 26.90%)p 2.72( 73.05%)d 0.00( 0.06%) 0.0000 0.5186 0.0019 0.0000 0.5207 -0.0170 0.4790 0.0094 -0.4790 -0.0094 0.0150 -0.0150 -0.0077 0.0056 -0.0032 ( 37.89%) 0.6155* H 11 s( 99.95%)p 0.00( 0.05%) 0.9993 0.0283 -0.0128 -0.0130 0.0130 12. (0.99555) BD ( 1) C 10 - H 12 ( 62.11%) 0.7881* C 10 s( 26.90%)p 2.72( 73.05%)d 0.00( 0.06%) 0.0000 0.5186 0.0019 0.0000 -0.4790 -0.0094 -0.5207 0.0170 -0.4790 -0.0094 0.0150 0.0077 0.0150 -0.0056 -0.0032 ( 37.89%) 0.6155* H 12 s( 99.95%)p 0.00( 0.05%) 0.9993 0.0283 0.0130 0.0128 0.0130 13. (0.99555) BD ( 1) C 10 - H 13 ( 62.11%) 0.7881* C 10 s( 26.90%)p 2.72( 73.05%)d 0.00( 0.06%) 0.0000 0.5186 0.0019 0.0000 -0.4790 -0.0094 0.4790 0.0094 0.5207 -0.0170 -0.0077 -0.0150 0.0150 0.0000 0.0065 ( 37.89%) 0.6155* H 13 s( 99.95%)p 0.00( 0.05%) 0.9993 0.0283 0.0130 -0.0130 -0.0128 14. (0.99555) BD ( 1) C 14 - H 15 ( 62.11%) 0.7881* C 14 s( 26.90%)p 2.72( 73.05%)d 0.00( 0.06%) 0.0000 0.5186 0.0019 0.0000 0.4790 0.0094 -0.4790 -0.0094 0.5207 -0.0170 -0.0077 0.0150 -0.0150 0.0000 0.0065 ( 37.89%) 0.6155* H 15 s( 99.95%)p 0.00( 0.05%) 0.9993 0.0283 -0.0130 0.0130 -0.0128 15. (0.99555) BD ( 1) C 14 - H 16 ( 62.11%) 0.7881* C 14 s( 26.90%)p 2.72( 73.05%)d 0.00( 0.06%) 0.0000 -0.5186 -0.0019 0.0000 0.5207 -0.0170 0.4790 0.0094 0.4790 0.0094 -0.0150 -0.0150 -0.0077 -0.0056 0.0032 ( 37.89%) 0.6155* H 16 s( 99.95%)p 0.00( 0.05%) -0.9993 -0.0283 -0.0128 -0.0130 -0.0130 16. (0.99555) BD ( 1) C 14 - H 17 ( 62.11%) 0.7881* C 14 s( 26.90%)p 2.72( 73.05%)d 0.00( 0.06%) 0.0000 0.5186 0.0019 0.0000 0.4790 0.0094 0.5207 -0.0170 -0.4790 -0.0094 0.0150 -0.0077 -0.0150 -0.0056 -0.0032 ( 37.89%) 0.6155* H 17 s( 99.95%)p 0.00( 0.05%) 0.9993 0.0283 -0.0130 -0.0128 0.0130 17. (0.99976) CR ( 1) N 1 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (0.99973) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (0.99973) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 -0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (0.99973) CR ( 1) C 10 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (0.99973) CR ( 1) C 14 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 -0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.00035) RY*( 1) N 1 s(100.00%) 0.0000 0.0137 0.9515 -0.3074 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (0.00033) RY*( 2) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 24. (0.00033) RY*( 3) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 25. (0.00028) RY*( 4) N 1 s( 0.00%)p 1.00( 2.61%)d37.35( 97.39%) 0.0000 0.0000 0.0000 0.0000 -0.0204 -0.1602 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9869 0.0000 0.0000 26. (0.00028) RY*( 5) N 1 s( 0.00%)p 1.00( 2.61%)d37.35( 97.39%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0204 -0.1602 0.9869 0.0000 0.0000 0.0000 0.0000 27. (0.00028) RY*( 6) N 1 s( 0.00%)p 1.00( 2.61%)d37.35( 97.39%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0204 -0.1602 0.0000 0.0000 0.0000 0.9869 0.0000 0.0000 0.0000 28. (0.00012) RY*( 7) N 1 s( 0.00%)p 1.00( 97.43%)d 0.03( 2.57%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0025 0.9871 0.1602 0.0000 0.0000 0.0000 0.0000 29. (0.00012) RY*( 8) N 1 s( 0.00%)p 1.00( 97.43%)d 0.03( 2.57%) 0.0000 0.0000 0.0000 0.0000 -0.0025 0.9871 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1602 0.0000 0.0000 30. (0.00012) RY*( 9) N 1 s( 0.00%)p 1.00( 97.43%)d 0.03( 2.57%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0025 0.9871 0.0000 0.0000 0.0000 0.1602 0.0000 0.0000 0.0000 31. (0.00000) RY*(10) N 1 s(100.00%) 32. (0.00128) RY*( 1) C 2 s( 0.00%)p 1.00( 89.06%)d 0.12( 10.94%) 0.0000 0.0000 0.0000 0.0000 -0.0081 -0.6730 0.0079 0.6614 0.0001 0.0116 0.0032 0.1812 -0.1843 0.2064 -0.0031 33. (0.00128) RY*( 2) C 2 s( 0.00%)p 1.00( 89.06%)d 0.12( 10.94%) 0.0000 0.0000 0.0000 0.0000 -0.0045 -0.3752 -0.0047 -0.3952 0.0092 0.7704 0.2110 -0.1083 -0.1028 -0.0031 -0.2064 34. (0.00075) RY*( 3) C 2 s( 63.36%)p 0.55( 35.09%)d 0.02( 1.56%) 0.0000 -0.0031 0.7948 0.0434 -0.0240 0.3412 -0.0240 0.3412 -0.0240 0.3412 0.0720 0.0720 0.0720 0.0000 0.0000 35. (0.00014) RY*( 4) C 2 s( 35.21%)p 1.76( 61.90%)d 0.08( 2.90%) 0.0000 0.0142 0.5471 0.2293 0.0229 -0.4537 0.0229 -0.4537 0.0229 -0.4537 0.0983 0.0983 0.0983 0.0000 0.0000 36. (0.00000) RY*( 5) C 2 s( 97.37%)p 0.03( 2.62%)d 0.00( 0.00%) 37. (0.00001) RY*( 6) C 2 s( 1.29%)p 3.84( 4.98%)d72.43( 93.73%) 38. (0.00001) RY*( 7) C 2 s( 1.32%)p 3.74( 4.94%)d70.98( 93.74%) 39. (0.00001) RY*( 8) C 2 s( 1.43%)p 3.35( 4.79%)d65.62( 93.78%) 40. (0.00001) RY*( 9) C 2 s( 0.00%)p 1.00( 3.96%)d24.23( 96.04%) 41. (0.00001) RY*(10) C 2 s( 0.00%)p 1.00( 3.97%)d24.22( 96.03%) 42. (0.00033) RY*( 1) H 3 s( 99.05%)p 0.01( 0.95%) -0.0270 0.9949 -0.0051 -0.0051 -0.0971 43. (0.00003) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 44. (0.00002) RY*( 3) H 3 s( 0.90%)p99.99( 99.10%) 45. (0.00000) RY*( 4) H 3 s( 0.10%)p99.99( 99.90%) 46. (0.00033) RY*( 1) H 4 s( 99.05%)p 0.01( 0.95%) -0.0270 0.9949 -0.0971 -0.0051 -0.0051 47. (0.00002) RY*( 2) H 4 s( 0.90%)p99.99( 99.10%) 48. (0.00003) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 49. (0.00000) RY*( 4) H 4 s( 0.10%)p99.99( 99.90%) 50. (0.00033) RY*( 1) H 5 s( 99.05%)p 0.01( 0.95%) -0.0270 0.9949 -0.0051 -0.0971 -0.0051 51. (0.00003) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 52. (0.00002) RY*( 3) H 5 s( 0.90%)p99.99( 99.10%) 53. (0.00000) RY*( 4) H 5 s( 0.10%)p99.99( 99.90%) 54. (0.00128) RY*( 1) C 6 s( 0.00%)p 1.00( 89.06%)d 0.12( 10.94%) 0.0000 0.0000 0.0000 0.0000 -0.0081 -0.6730 0.0079 0.6614 -0.0001 -0.0116 -0.0032 0.1812 -0.1843 -0.2064 0.0031 55. (0.00128) RY*( 2) C 6 s( 0.00%)p 1.00( 89.06%)d 0.12( 10.94%) 0.0000 0.0000 0.0000 0.0000 0.0045 0.3752 0.0047 0.3952 0.0092 0.7704 0.2110 0.1083 0.1028 -0.0031 -0.2064 56. (0.00075) RY*( 3) C 6 s( 63.36%)p 0.55( 35.09%)d 0.02( 1.56%) 0.0000 -0.0031 0.7948 0.0434 0.0240 -0.3412 0.0240 -0.3412 -0.0240 0.3412 0.0720 -0.0720 -0.0720 0.0000 0.0000 57. (0.00014) RY*( 4) C 6 s( 35.21%)p 1.76( 61.90%)d 0.08( 2.90%) 0.0000 0.0142 0.5471 0.2293 -0.0229 0.4537 -0.0229 0.4537 0.0229 -0.4537 0.0983 -0.0983 -0.0983 0.0000 0.0000 58. (0.00000) RY*( 5) C 6 s( 97.37%)p 0.03( 2.62%)d 0.00( 0.00%) 59. (0.00001) RY*( 6) C 6 s( 1.29%)p 3.84( 4.98%)d72.43( 93.73%) 60. (0.00001) RY*( 7) C 6 s( 1.32%)p 3.74( 4.94%)d70.98( 93.74%) 61. (0.00001) RY*( 8) C 6 s( 1.43%)p 3.35( 4.79%)d65.62( 93.78%) 62. (0.00001) RY*( 9) C 6 s( 0.00%)p 1.00( 3.96%)d24.23( 96.04%) 63. (0.00001) RY*(10) C 6 s( 0.00%)p 1.00( 3.97%)d24.22( 96.03%) 64. (0.00033) RY*( 1) H 7 s( 99.05%)p 0.01( 0.95%) -0.0270 0.9949 0.0051 0.0971 -0.0051 65. (0.00003) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 66. (0.00002) RY*( 3) H 7 s( 0.90%)p99.99( 99.10%) 67. (0.00000) RY*( 4) H 7 s( 0.10%)p99.99( 99.90%) 68. (0.00033) RY*( 1) H 8 s( 99.05%)p 0.01( 0.95%) -0.0270 0.9949 0.0051 0.0051 -0.0971 69. (0.00003) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 70. (0.00002) RY*( 3) H 8 s( 0.90%)p99.99( 99.10%) 71. (0.00000) RY*( 4) H 8 s( 0.10%)p99.99( 99.90%) 72. (0.00033) RY*( 1) H 9 s( 99.05%)p 0.01( 0.95%) -0.0270 0.9949 0.0971 0.0051 -0.0051 73. (0.00002) RY*( 2) H 9 s( 0.90%)p99.99( 99.10%) 74. (0.00003) RY*( 3) H 9 s( 0.00%)p 1.00(100.00%) 75. (0.00000) RY*( 4) H 9 s( 0.10%)p99.99( 99.90%) 76. (0.00128) RY*( 1) C 10 s( 0.00%)p 1.00( 89.06%)d 0.12( 10.94%) 0.0000 0.0000 0.0000 0.0000 0.0081 0.6730 0.0079 0.6614 -0.0001 -0.0116 -0.0032 0.1812 0.1843 0.2064 -0.0031 77. (0.00128) RY*( 2) C 10 s( 0.00%)p 1.00( 89.06%)d 0.12( 10.94%) 0.0000 0.0000 0.0000 0.0000 -0.0045 -0.3752 0.0047 0.3952 0.0092 0.7704 0.2110 0.1083 -0.1028 0.0031 0.2064 78. (0.00075) RY*( 3) C 10 s( 63.36%)p 0.55( 35.09%)d 0.02( 1.56%) 0.0000 -0.0031 0.7948 0.0434 0.0240 -0.3412 -0.0240 0.3412 0.0240 -0.3412 -0.0720 0.0720 -0.0720 0.0000 0.0000 79. (0.00014) RY*( 4) C 10 s( 35.21%)p 1.76( 61.90%)d 0.08( 2.90%) 0.0000 0.0142 0.5471 0.2293 -0.0229 0.4537 0.0229 -0.4537 -0.0229 0.4537 -0.0983 0.0983 -0.0983 0.0000 0.0000 80. (0.00000) RY*( 5) C 10 s( 97.37%)p 0.03( 2.62%)d 0.00( 0.00%) 81. (0.00001) RY*( 6) C 10 s( 1.29%)p 3.84( 4.98%)d72.43( 93.73%) 82. (0.00001) RY*( 7) C 10 s( 1.32%)p 3.74( 4.94%)d70.98( 93.74%) 83. (0.00001) RY*( 8) C 10 s( 1.43%)p 3.35( 4.79%)d65.62( 93.78%) 84. (0.00001) RY*( 9) C 10 s( 0.00%)p 1.00( 3.96%)d24.23( 96.04%) 85. (0.00001) RY*(10) C 10 s( 0.00%)p 1.00( 3.97%)d24.22( 96.03%) 86. (0.00033) RY*( 1) H 11 s( 99.05%)p 0.01( 0.95%) -0.0270 0.9949 0.0971 -0.0051 0.0051 87. (0.00002) RY*( 2) H 11 s( 0.90%)p99.99( 99.10%) 88. (0.00003) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 89. (0.00000) RY*( 4) H 11 s( 0.10%)p99.99( 99.90%) 90. (0.00033) RY*( 1) H 12 s( 99.05%)p 0.01( 0.95%) -0.0270 0.9949 0.0051 -0.0971 0.0051 91. (0.00003) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 92. (0.00002) RY*( 3) H 12 s( 0.90%)p99.99( 99.10%) 93. (0.00000) RY*( 4) H 12 s( 0.10%)p99.99( 99.90%) 94. (0.00033) RY*( 1) H 13 s( 99.05%)p 0.01( 0.95%) -0.0270 0.9949 0.0051 -0.0051 0.0971 95. (0.00003) RY*( 2) H 13 s( 0.00%)p 1.00(100.00%) 96. (0.00002) RY*( 3) H 13 s( 0.90%)p99.99( 99.10%) 97. (0.00000) RY*( 4) H 13 s( 0.10%)p99.99( 99.90%) 98. (0.00128) RY*( 1) C 14 s( 0.00%)p 1.00( 89.06%)d 0.12( 10.94%) 0.0000 0.0000 0.0000 0.0000 0.0081 0.6730 0.0079 0.6614 0.0001 0.0116 0.0032 0.1812 0.1843 -0.2064 0.0031 99. (0.00128) RY*( 2) C 14 s( 0.00%)p 1.00( 89.06%)d 0.12( 10.94%) 0.0000 0.0000 0.0000 0.0000 0.0045 0.3752 -0.0047 -0.3952 0.0092 0.7704 0.2110 -0.1083 0.1028 0.0031 0.2064 100. (0.00075) RY*( 3) C 14 s( 63.36%)p 0.55( 35.09%)d 0.02( 1.56%) 0.0000 -0.0031 0.7948 0.0434 -0.0240 0.3412 0.0240 -0.3412 0.0240 -0.3412 -0.0720 -0.0720 0.0720 0.0000 0.0000 101. (0.00014) RY*( 4) C 14 s( 35.21%)p 1.76( 61.90%)d 0.08( 2.90%) 0.0000 0.0142 0.5471 0.2293 0.0229 -0.4537 -0.0229 0.4537 -0.0229 0.4537 -0.0983 -0.0983 0.0983 0.0000 0.0000 102. (0.00000) RY*( 5) C 14 s( 97.37%)p 0.03( 2.62%)d 0.00( 0.00%) 103. (0.00001) RY*( 6) C 14 s( 1.29%)p 3.84( 4.98%)d72.43( 93.73%) 104. (0.00001) RY*( 7) C 14 s( 1.32%)p 3.74( 4.94%)d70.98( 93.74%) 105. (0.00001) RY*( 8) C 14 s( 1.43%)p 3.35( 4.79%)d65.62( 93.78%) 106. (0.00001) RY*( 9) C 14 s( 0.00%)p 1.00( 3.96%)d24.23( 96.04%) 107. (0.00001) RY*(10) C 14 s( 0.00%)p 1.00( 3.97%)d24.22( 96.03%) 108. (0.00033) RY*( 1) H 15 s( 99.05%)p 0.01( 0.95%) -0.0270 0.9949 -0.0051 0.0051 0.0971 109. (0.00003) RY*( 2) H 15 s( 0.00%)p 1.00(100.00%) 110. (0.00002) RY*( 3) H 15 s( 0.90%)p99.99( 99.10%) 111. (0.00000) RY*( 4) H 15 s( 0.10%)p99.99( 99.90%) 112. (0.00033) RY*( 1) H 16 s( 99.05%)p 0.01( 0.95%) -0.0270 0.9949 -0.0971 0.0051 0.0051 113. (0.00002) RY*( 2) H 16 s( 0.90%)p99.99( 99.10%) 114. (0.00003) RY*( 3) H 16 s( 0.00%)p 1.00(100.00%) 115. (0.00000) RY*( 4) H 16 s( 0.10%)p99.99( 99.90%) 116. (0.00033) RY*( 1) H 17 s( 99.05%)p 0.01( 0.95%) -0.0270 0.9949 -0.0051 0.0971 0.0051 117. (0.00003) RY*( 2) H 17 s( 0.00%)p 1.00(100.00%) 118. (0.00002) RY*( 3) H 17 s( 0.90%)p99.99( 99.10%) 119. (0.00000) RY*( 4) H 17 s( 0.10%)p99.99( 99.90%) 120. (0.00869) BD*( 1) N 1 - C 2 ( 34.05%) 0.5835* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.4999 0.0072 0.0000 -0.4999 0.0004 -0.4999 0.0004 -0.4999 0.0004 -0.0103 -0.0103 -0.0103 0.0000 0.0000 ( 65.95%) -0.8121* C 2 s( 19.33%)p 4.17( 80.50%)d 0.01( 0.18%) -0.0003 -0.4391 0.0206 -0.0018 0.5174 0.0243 0.5174 0.0243 0.5174 0.0243 -0.0242 -0.0242 -0.0242 0.0000 0.0000 121. (0.00869) BD*( 1) N 1 - C 6 ( 34.05%) 0.5835* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.4999 -0.0072 0.0000 -0.4999 0.0004 -0.4999 0.0004 0.4999 -0.0004 0.0103 -0.0103 -0.0103 0.0000 0.0000 ( 65.95%) -0.8121* C 6 s( 19.33%)p 4.17( 80.50%)d 0.01( 0.18%) 0.0003 0.4391 -0.0206 0.0018 0.5174 0.0243 0.5174 0.0243 -0.5174 -0.0243 0.0242 -0.0242 -0.0242 0.0000 0.0000 122. (0.00869) BD*( 1) N 1 - C 10 ( 34.05%) 0.5835* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.4999 -0.0072 0.0000 -0.4999 0.0004 0.4999 -0.0004 -0.4999 0.0004 -0.0103 0.0103 -0.0103 0.0000 0.0000 ( 65.95%) -0.8121* C 10 s( 19.33%)p 4.17( 80.50%)d 0.01( 0.18%) 0.0003 0.4391 -0.0206 0.0018 0.5174 0.0243 -0.5174 -0.0243 0.5174 0.0243 -0.0242 0.0242 -0.0242 0.0000 0.0000 123. (0.00869) BD*( 1) N 1 - C 14 ( 34.05%) 0.5835* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.4999 0.0072 0.0000 -0.4999 0.0004 0.4999 -0.0004 0.4999 -0.0004 0.0103 0.0103 -0.0103 0.0000 0.0000 ( 65.95%) -0.8121* C 14 s( 19.33%)p 4.17( 80.50%)d 0.01( 0.18%) -0.0003 -0.4391 0.0206 -0.0018 0.5174 0.0243 -0.5174 -0.0243 -0.5174 -0.0243 0.0242 0.0242 -0.0242 0.0000 0.0000 124. (0.00243) BD*( 1) C 2 - H 3 ( 37.89%) 0.6155* C 2 s( 26.90%)p 2.72( 73.05%)d 0.00( 0.06%) 0.0000 -0.5186 -0.0019 0.0000 -0.4790 -0.0094 -0.4790 -0.0094 0.5207 -0.0170 -0.0077 0.0150 0.0150 0.0000 -0.0065 ( 62.11%) -0.7881* H 3 s( 99.95%)p 0.00( 0.05%) -0.9993 -0.0283 0.0130 0.0130 -0.0128 125. (0.00243) BD*( 1) C 2 - H 4 ( 37.89%) 0.6155* C 2 s( 26.90%)p 2.72( 73.05%)d 0.00( 0.06%) 0.0000 -0.5186 -0.0019 0.0000 0.5207 -0.0170 -0.4790 -0.0094 -0.4790 -0.0094 0.0150 0.0150 -0.0077 -0.0056 0.0032 ( 62.11%) -0.7881* H 4 s( 99.95%)p 0.00( 0.05%) -0.9993 -0.0283 -0.0128 0.0130 0.0130 126. (0.00243) BD*( 1) C 2 - H 5 ( 37.89%) 0.6155* C 2 s( 26.90%)p 2.72( 73.05%)d 0.00( 0.06%) 0.0000 -0.5186 -0.0019 0.0000 -0.4790 -0.0094 0.5207 -0.0170 -0.4790 -0.0094 0.0150 -0.0077 0.0150 0.0056 0.0032 ( 62.11%) -0.7881* H 5 s( 99.95%)p 0.00( 0.05%) -0.9993 -0.0283 0.0130 -0.0128 0.0130 127. (0.00243) BD*( 1) C 6 - H 7 ( 37.89%) 0.6155* C 6 s( 26.90%)p 2.72( 73.05%)d 0.00( 0.06%) 0.0000 -0.5186 -0.0019 0.0000 0.4790 0.0094 -0.5207 0.0170 -0.4790 -0.0094 0.0150 0.0077 -0.0150 0.0056 0.0032 ( 62.11%) -0.7881* H 7 s( 99.95%)p 0.00( 0.05%) -0.9993 -0.0283 -0.0130 0.0128 0.0130 128. (0.00243) BD*( 1) C 6 - H 8 ( 37.89%) 0.6155* C 6 s( 26.90%)p 2.72( 73.05%)d 0.00( 0.06%) 0.0000 -0.5186 -0.0019 0.0000 0.4790 0.0094 0.4790 0.0094 0.5207 -0.0170 -0.0077 -0.0150 -0.0150 0.0000 -0.0065 ( 62.11%) -0.7881* H 8 s( 99.95%)p 0.00( 0.05%) -0.9993 -0.0283 -0.0130 -0.0130 -0.0128 129. (0.00243) BD*( 1) C 6 - H 9 ( 37.89%) 0.6155* C 6 s( 26.90%)p 2.72( 73.05%)d 0.00( 0.06%) 0.0000 0.5186 0.0019 0.0000 0.5207 -0.0170 -0.4790 -0.0094 0.4790 0.0094 -0.0150 0.0150 -0.0077 0.0056 -0.0032 ( 62.11%) -0.7881* H 9 s( 99.95%)p 0.00( 0.05%) 0.9993 0.0283 -0.0128 0.0130 -0.0130 130. (0.00243) BD*( 1) C 10 - H 11 ( 37.89%) 0.6155* C 10 s( 26.90%)p 2.72( 73.05%)d 0.00( 0.06%) 0.0000 -0.5186 -0.0019 0.0000 -0.5207 0.0170 -0.4790 -0.0094 0.4790 0.0094 -0.0150 0.0150 0.0077 -0.0056 0.0032 ( 62.11%) -0.7881* H 11 s( 99.95%)p 0.00( 0.05%) -0.9993 -0.0283 0.0128 0.0130 -0.0130 131. (0.00243) BD*( 1) C 10 - H 12 ( 37.89%) 0.6155* C 10 s( 26.90%)p 2.72( 73.05%)d 0.00( 0.06%) 0.0000 -0.5186 -0.0019 0.0000 0.4790 0.0094 0.5207 -0.0170 0.4790 0.0094 -0.0150 -0.0077 -0.0150 0.0056 0.0032 ( 62.11%) -0.7881* H 12 s( 99.95%)p 0.00( 0.05%) -0.9993 -0.0283 -0.0130 -0.0128 -0.0130 132. (0.00243) BD*( 1) C 10 - H 13 ( 37.89%) 0.6155* C 10 s( 26.90%)p 2.72( 73.05%)d 0.00( 0.06%) 0.0000 -0.5186 -0.0019 0.0000 0.4790 0.0094 -0.4790 -0.0094 -0.5207 0.0170 0.0077 0.0150 -0.0150 0.0000 -0.0065 ( 62.11%) -0.7881* H 13 s( 99.95%)p 0.00( 0.05%) -0.9993 -0.0283 -0.0130 0.0130 0.0128 133. (0.00243) BD*( 1) C 14 - H 15 ( 37.89%) 0.6155* C 14 s( 26.90%)p 2.72( 73.05%)d 0.00( 0.06%) 0.0000 -0.5186 -0.0019 0.0000 -0.4790 -0.0094 0.4790 0.0094 -0.5207 0.0170 0.0077 -0.0150 0.0150 0.0000 -0.0065 ( 62.11%) -0.7881* H 15 s( 99.95%)p 0.00( 0.05%) -0.9993 -0.0283 0.0130 -0.0130 0.0128 134. (0.00243) BD*( 1) C 14 - H 16 ( 37.89%) 0.6155* C 14 s( 26.90%)p 2.72( 73.05%)d 0.00( 0.06%) 0.0000 0.5186 0.0019 0.0000 -0.5207 0.0170 -0.4790 -0.0094 -0.4790 -0.0094 0.0150 0.0150 0.0077 0.0056 -0.0032 ( 62.11%) -0.7881* H 16 s( 99.95%)p 0.00( 0.05%) 0.9993 0.0283 0.0128 0.0130 0.0130 135. (0.00243) BD*( 1) C 14 - H 17 ( 37.89%) 0.6155* C 14 s( 26.90%)p 2.72( 73.05%)d 0.00( 0.06%) 0.0000 -0.5186 -0.0019 0.0000 -0.4790 -0.0094 -0.5207 0.0170 0.4790 0.0094 -0.0150 0.0077 0.0150 0.0056 0.0032 ( 62.11%) -0.7881* H 17 s( 99.95%)p 0.00( 0.05%) -0.9993 -0.0283 0.0130 0.0128 -0.0130 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 5. BD ( 1) C 2 - H 3 129.0 45.0 126.1 45.0 2.9 -- -- -- 6. BD ( 1) C 2 - H 4 56.7 138.9 55.2 135.9 2.9 -- -- -- 7. BD ( 1) C 2 - H 5 56.7 311.1 55.2 314.1 2.9 -- -- -- 8. BD ( 1) C 6 - H 7 56.7 131.1 55.2 134.1 2.9 -- -- -- 9. BD ( 1) C 6 - H 8 129.0 225.0 126.1 225.0 2.9 -- -- -- 10. BD ( 1) C 6 - H 9 56.7 318.9 55.2 315.9 2.9 -- -- -- 11. BD ( 1) C 10 - H 11 123.3 41.1 124.8 44.1 2.9 -- -- -- 12. BD ( 1) C 10 - H 12 123.3 228.9 124.8 225.9 2.9 -- -- -- 13. BD ( 1) C 10 - H 13 51.0 135.0 53.9 135.0 2.9 -- -- -- 14. BD ( 1) C 14 - H 15 51.0 315.0 53.9 315.0 2.9 -- -- -- 15. BD ( 1) C 14 - H 16 123.3 221.1 124.8 224.1 2.9 -- -- -- 16. BD ( 1) C 14 - H 17 123.3 48.9 124.8 45.9 2.9 -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.25 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) N 1 - C 2 / 55. RY*( 2) C 6 0.57 1.56 0.038 1. BD ( 1) N 1 - C 2 / 76. RY*( 1) C 10 0.42 1.56 0.032 1. BD ( 1) N 1 - C 2 / 98. RY*( 1) C 14 0.43 1.56 0.033 1. BD ( 1) N 1 - C 2 /121. BD*( 1) N 1 - C 6 0.25 0.93 0.019 1. BD ( 1) N 1 - C 2 /122. BD*( 1) N 1 - C 10 0.25 0.93 0.019 1. BD ( 1) N 1 - C 2 /123. BD*( 1) N 1 - C 14 0.25 0.93 0.019 1. BD ( 1) N 1 - C 2 /128. BD*( 1) C 6 - H 8 0.47 1.13 0.029 1. BD ( 1) N 1 - C 2 /131. BD*( 1) C 10 - H 12 0.47 1.13 0.029 1. BD ( 1) N 1 - C 2 /134. BD*( 1) C 14 - H 16 0.47 1.13 0.029 2. BD ( 1) N 1 - C 6 / 33. RY*( 2) C 2 0.57 1.56 0.038 2. BD ( 1) N 1 - C 6 / 76. RY*( 1) C 10 0.43 1.56 0.033 2. BD ( 1) N 1 - C 6 / 98. RY*( 1) C 14 0.42 1.56 0.032 2. BD ( 1) N 1 - C 6 /120. BD*( 1) N 1 - C 2 0.25 0.93 0.019 2. BD ( 1) N 1 - C 6 /122. BD*( 1) N 1 - C 10 0.25 0.93 0.019 2. BD ( 1) N 1 - C 6 /123. BD*( 1) N 1 - C 14 0.25 0.93 0.019 2. BD ( 1) N 1 - C 6 /124. BD*( 1) C 2 - H 3 0.47 1.13 0.029 2. BD ( 1) N 1 - C 6 /130. BD*( 1) C 10 - H 11 0.47 1.13 0.029 2. BD ( 1) N 1 - C 6 /135. BD*( 1) C 14 - H 17 0.47 1.13 0.029 3. BD ( 1) N 1 - C 10 / 32. RY*( 1) C 2 0.42 1.56 0.032 3. BD ( 1) N 1 - C 10 / 54. RY*( 1) C 6 0.43 1.56 0.033 3. BD ( 1) N 1 - C 10 / 99. RY*( 2) C 14 0.57 1.56 0.038 3. BD ( 1) N 1 - C 10 /120. BD*( 1) N 1 - C 2 0.25 0.93 0.019 3. BD ( 1) N 1 - C 10 /121. BD*( 1) N 1 - C 6 0.25 0.93 0.019 3. BD ( 1) N 1 - C 10 /123. BD*( 1) N 1 - C 14 0.25 0.93 0.019 3. BD ( 1) N 1 - C 10 /126. BD*( 1) C 2 - H 5 0.47 1.13 0.029 3. BD ( 1) N 1 - C 10 /129. BD*( 1) C 6 - H 9 0.47 1.13 0.029 3. BD ( 1) N 1 - C 10 /133. BD*( 1) C 14 - H 15 0.47 1.13 0.029 4. BD ( 1) N 1 - C 14 / 32. RY*( 1) C 2 0.43 1.56 0.033 4. BD ( 1) N 1 - C 14 / 54. RY*( 1) C 6 0.42 1.56 0.032 4. BD ( 1) N 1 - C 14 / 77. RY*( 2) C 10 0.57 1.56 0.038 4. BD ( 1) N 1 - C 14 /120. BD*( 1) N 1 - C 2 0.25 0.93 0.019 4. BD ( 1) N 1 - C 14 /121. BD*( 1) N 1 - C 6 0.25 0.93 0.019 4. BD ( 1) N 1 - C 14 /122. BD*( 1) N 1 - C 10 0.25 0.93 0.019 4. BD ( 1) N 1 - C 14 /125. BD*( 1) C 2 - H 4 0.47 1.13 0.029 4. BD ( 1) N 1 - C 14 /127. BD*( 1) C 6 - H 7 0.47 1.13 0.029 4. BD ( 1) N 1 - C 14 /132. BD*( 1) C 10 - H 13 0.47 1.13 0.029 5. BD ( 1) C 2 - H 3 /121. BD*( 1) N 1 - C 6 1.26 0.76 0.039 6. BD ( 1) C 2 - H 4 /123. BD*( 1) N 1 - C 14 1.26 0.76 0.039 7. BD ( 1) C 2 - H 5 /122. BD*( 1) N 1 - C 10 1.26 0.76 0.039 8. BD ( 1) C 6 - H 7 /123. BD*( 1) N 1 - C 14 1.26 0.76 0.039 9. BD ( 1) C 6 - H 8 /120. BD*( 1) N 1 - C 2 1.26 0.76 0.039 10. BD ( 1) C 6 - H 9 /122. BD*( 1) N 1 - C 10 1.26 0.76 0.039 11. BD ( 1) C 10 - H 11 /121. BD*( 1) N 1 - C 6 1.26 0.76 0.039 12. BD ( 1) C 10 - H 12 /120. BD*( 1) N 1 - C 2 1.26 0.76 0.039 13. BD ( 1) C 10 - H 13 /123. BD*( 1) N 1 - C 14 1.26 0.76 0.039 14. BD ( 1) C 14 - H 15 /122. BD*( 1) N 1 - C 10 1.26 0.76 0.039 15. BD ( 1) C 14 - H 16 /120. BD*( 1) N 1 - C 2 1.26 0.76 0.039 16. BD ( 1) C 14 - H 17 /121. BD*( 1) N 1 - C 6 1.26 0.76 0.039 17. CR ( 1) N 1 / 34. RY*( 3) C 2 0.36 15.47 0.094 17. CR ( 1) N 1 / 56. RY*( 3) C 6 0.36 15.47 0.094 17. CR ( 1) N 1 / 78. RY*( 3) C 10 0.36 15.47 0.094 17. CR ( 1) N 1 /100. RY*( 3) C 14 0.36 15.47 0.094 18. CR ( 1) C 2 / 42. RY*( 1) H 3 0.29 10.76 0.071 18. CR ( 1) C 2 / 46. RY*( 1) H 4 0.29 10.76 0.071 18. CR ( 1) C 2 / 50. RY*( 1) H 5 0.29 10.76 0.071 19. CR ( 1) C 6 / 64. RY*( 1) H 7 0.29 10.76 0.071 19. CR ( 1) C 6 / 68. RY*( 1) H 8 0.29 10.76 0.071 19. CR ( 1) C 6 / 72. RY*( 1) H 9 0.29 10.76 0.071 20. CR ( 1) C 10 / 86. RY*( 1) H 11 0.29 10.76 0.071 20. CR ( 1) C 10 / 90. RY*( 1) H 12 0.29 10.76 0.071 20. CR ( 1) C 10 / 94. RY*( 1) H 13 0.29 10.76 0.071 21. CR ( 1) C 14 /108. RY*( 1) H 15 0.29 10.76 0.071 21. CR ( 1) C 14 /112. RY*( 1) H 16 0.29 10.76 0.071 21. CR ( 1) C 14 /116. RY*( 1) H 17 0.29 10.76 0.071 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12N) 1. BD ( 1) N 1 - C 2 0.99252 -0.67846 55(v),128(v),131(v),134(v) 98(v),76(v),121(g),122(g) 123(g) 2. BD ( 1) N 1 - C 6 0.99252 -0.67846 33(v),124(v),130(v),135(v) 76(v),98(v),120(g),122(g) 123(g) 3. BD ( 1) N 1 - C 10 0.99252 -0.67846 99(v),126(v),129(v),133(v) 54(v),32(v),120(g),121(g) 123(g) 4. BD ( 1) N 1 - C 14 0.99252 -0.67846 77(v),125(v),127(v),132(v) 32(v),54(v),120(g),121(g) 122(g) 5. BD ( 1) C 2 - H 3 0.99555 -0.50743 121(v) 6. BD ( 1) C 2 - H 4 0.99555 -0.50743 123(v) 7. BD ( 1) C 2 - H 5 0.99555 -0.50743 122(v) 8. BD ( 1) C 6 - H 7 0.99555 -0.50743 123(v) 9. BD ( 1) C 6 - H 8 0.99555 -0.50743 120(v) 10. BD ( 1) C 6 - H 9 0.99555 -0.50743 122(v) 11. BD ( 1) C 10 - H 11 0.99555 -0.50743 121(v) 12. BD ( 1) C 10 - H 12 0.99555 -0.50743 120(v) 13. BD ( 1) C 10 - H 13 0.99555 -0.50743 123(v) 14. BD ( 1) C 14 - H 15 0.99555 -0.50743 122(v) 15. BD ( 1) C 14 - H 16 0.99555 -0.50743 120(v) 16. BD ( 1) C 14 - H 17 0.99555 -0.50743 121(v) 17. CR ( 1) N 1 0.99976 -14.26381 34(v),56(v),78(v),100(v) 18. CR ( 1) C 2 0.99973 -10.08642 42(v),46(v),50(v) 19. CR ( 1) C 6 0.99973 -10.08642 64(v),68(v),72(v) 20. CR ( 1) C 10 0.99973 -10.08642 86(v),90(v),94(v) 21. CR ( 1) C 14 0.99973 -10.08642 108(v),112(v),116(v) 22. RY*( 1) N 1 0.00035 1.82527 23. RY*( 2) N 1 0.00033 1.91346 24. RY*( 3) N 1 0.00033 1.91346 25. RY*( 4) N 1 0.00028 2.34101 26. RY*( 5) N 1 0.00028 2.34101 27. RY*( 6) N 1 0.00028 2.34101 28. RY*( 7) N 1 0.00012 0.96441 29. RY*( 8) N 1 0.00012 0.96441 30. RY*( 9) N 1 0.00012 0.96441 31. RY*( 10) N 1 0.00000 3.99050 32. RY*( 1) C 2 0.00128 0.87887 33. RY*( 2) C 2 0.00128 0.87887 34. RY*( 3) C 2 0.00075 1.20579 35. RY*( 4) C 2 0.00014 1.05611 36. RY*( 5) C 2 0.00000 3.99370 37. RY*( 6) C 2 0.00001 2.33370 38. RY*( 7) C 2 0.00001 2.33318 39. RY*( 8) C 2 0.00001 2.33150 40. RY*( 9) C 2 0.00001 2.03738 41. RY*( 10) C 2 0.00001 2.03731 42. RY*( 1) H 3 0.00033 0.67849 43. RY*( 2) H 3 0.00003 2.35426 44. RY*( 3) H 3 0.00002 2.36619 45. RY*( 4) H 3 0.00000 2.91751 46. RY*( 1) H 4 0.00033 0.67849 47. RY*( 2) H 4 0.00002 2.36619 48. RY*( 3) H 4 0.00003 2.35426 49. RY*( 4) H 4 0.00000 2.91751 50. RY*( 1) H 5 0.00033 0.67849 51. RY*( 2) H 5 0.00003 2.35426 52. RY*( 3) H 5 0.00002 2.36619 53. RY*( 4) H 5 0.00000 2.91751 54. RY*( 1) C 6 0.00128 0.87887 55. RY*( 2) C 6 0.00128 0.87887 56. RY*( 3) C 6 0.00075 1.20579 57. RY*( 4) C 6 0.00014 1.05611 58. RY*( 5) C 6 0.00000 3.99370 59. RY*( 6) C 6 0.00001 2.33370 60. RY*( 7) C 6 0.00001 2.33318 61. RY*( 8) C 6 0.00001 2.33150 62. RY*( 9) C 6 0.00001 2.03738 63. RY*( 10) C 6 0.00001 2.03731 64. RY*( 1) H 7 0.00033 0.67849 65. RY*( 2) H 7 0.00003 2.35426 66. RY*( 3) H 7 0.00002 2.36619 67. RY*( 4) H 7 0.00000 2.91751 68. RY*( 1) H 8 0.00033 0.67849 69. RY*( 2) H 8 0.00003 2.35426 70. RY*( 3) H 8 0.00002 2.36619 71. RY*( 4) H 8 0.00000 2.91751 72. RY*( 1) H 9 0.00033 0.67849 73. RY*( 2) H 9 0.00002 2.36619 74. RY*( 3) H 9 0.00003 2.35426 75. RY*( 4) H 9 0.00000 2.91751 76. RY*( 1) C 10 0.00128 0.87887 77. RY*( 2) C 10 0.00128 0.87887 78. RY*( 3) C 10 0.00075 1.20579 79. RY*( 4) C 10 0.00014 1.05611 80. RY*( 5) C 10 0.00000 3.99370 81. RY*( 6) C 10 0.00001 2.33370 82. RY*( 7) C 10 0.00001 2.33318 83. RY*( 8) C 10 0.00001 2.33150 84. RY*( 9) C 10 0.00001 2.03738 85. RY*( 10) C 10 0.00001 2.03731 86. RY*( 1) H 11 0.00033 0.67849 87. RY*( 2) H 11 0.00002 2.36619 88. RY*( 3) H 11 0.00003 2.35426 89. RY*( 4) H 11 0.00000 2.91751 90. RY*( 1) H 12 0.00033 0.67849 91. RY*( 2) H 12 0.00003 2.35426 92. RY*( 3) H 12 0.00002 2.36619 93. RY*( 4) H 12 0.00000 2.91751 94. RY*( 1) H 13 0.00033 0.67849 95. RY*( 2) H 13 0.00003 2.35426 96. RY*( 3) H 13 0.00002 2.36619 97. RY*( 4) H 13 0.00000 2.91751 98. RY*( 1) C 14 0.00128 0.87887 99. RY*( 2) C 14 0.00128 0.87887 100. RY*( 3) C 14 0.00075 1.20579 101. RY*( 4) C 14 0.00014 1.05611 102. RY*( 5) C 14 0.00000 3.99370 103. RY*( 6) C 14 0.00001 2.33370 104. RY*( 7) C 14 0.00001 2.33318 105. RY*( 8) C 14 0.00001 2.33150 106. RY*( 9) C 14 0.00001 2.03738 107. RY*( 10) C 14 0.00001 2.03731 108. RY*( 1) H 15 0.00033 0.67849 109. RY*( 2) H 15 0.00003 2.35426 110. RY*( 3) H 15 0.00002 2.36619 111. RY*( 4) H 15 0.00000 2.91751 112. RY*( 1) H 16 0.00033 0.67849 113. RY*( 2) H 16 0.00002 2.36619 114. RY*( 3) H 16 0.00003 2.35426 115. RY*( 4) H 16 0.00000 2.91751 116. RY*( 1) H 17 0.00033 0.67849 117. RY*( 2) H 17 0.00003 2.35426 118. RY*( 3) H 17 0.00002 2.36619 119. RY*( 4) H 17 0.00000 2.91751 120. BD*( 1) N 1 - C 2 0.00869 0.25442 121. BD*( 1) N 1 - C 6 0.00869 0.25442 122. BD*( 1) N 1 - C 10 0.00869 0.25442 123. BD*( 1) N 1 - C 14 0.00869 0.25442 124. BD*( 1) C 2 - H 3 0.00243 0.45325 125. BD*( 1) C 2 - H 4 0.00243 0.45325 126. BD*( 1) C 2 - H 5 0.00243 0.45325 127. BD*( 1) C 6 - H 7 0.00243 0.45325 128. BD*( 1) C 6 - H 8 0.00243 0.45325 129. BD*( 1) C 6 - H 9 0.00243 0.45325 130. BD*( 1) C 10 - H 11 0.00243 0.45325 131. BD*( 1) C 10 - H 12 0.00243 0.45325 132. BD*( 1) C 10 - H 13 0.00243 0.45325 133. BD*( 1) C 14 - H 15 0.00243 0.45325 134. BD*( 1) C 14 - H 16 0.00243 0.45325 135. BD*( 1) C 14 - H 17 0.00243 0.45325 ------------------------------- Total Lewis 20.91541 ( 99.5972%) Valence non-Lewis 0.06397 ( 0.3046%) Rydberg non-Lewis 0.02062 ( 0.0982%) ------------------------------- Total unit 1 21.00000 (100.0000%) Charge unit 1 0.50000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0012 -0.0010 -0.0009 29.1348 29.1348 29.1348 Low frequencies --- 328.5591 371.3664 371.3664 Diagonal vibrational polarizability: 19.8725678 19.8725679 19.8725683 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A2 T1 T1 Frequencies -- 328.5591 371.3493 371.3493 Red. masses -- 1.0078 1.0350 1.0350 Frc consts -- 0.0641 0.0841 0.0841 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.02 -0.01 -0.01 0.01 0.02 -0.02 3 1 -0.20 0.20 0.00 0.29 -0.29 -0.01 -0.06 0.07 -0.04 4 1 0.00 -0.20 0.20 0.03 0.27 -0.28 0.02 -0.04 0.04 5 1 0.20 0.00 -0.20 -0.26 -0.02 0.27 0.08 0.03 -0.08 6 6 0.00 0.00 0.00 0.01 -0.01 0.01 0.01 0.01 0.02 7 1 -0.20 0.00 -0.20 -0.27 -0.02 -0.27 0.08 0.03 0.08 8 1 0.20 -0.20 0.00 0.30 -0.29 0.01 -0.07 0.07 0.04 9 1 0.00 0.20 0.20 0.03 0.28 0.28 0.02 -0.04 -0.04 10 6 0.00 0.00 0.00 -0.01 0.01 0.02 -0.01 -0.02 -0.01 11 1 0.00 -0.20 -0.20 -0.03 0.08 0.09 -0.02 0.27 0.27 12 1 -0.20 0.00 0.20 0.05 0.02 -0.04 0.27 -0.03 -0.28 13 1 0.20 0.20 0.00 -0.07 -0.07 0.04 -0.29 -0.29 -0.01 14 6 0.00 0.00 0.00 -0.02 0.01 -0.02 -0.01 -0.01 0.01 15 1 -0.20 -0.20 0.00 -0.07 -0.06 -0.04 -0.29 -0.29 0.01 16 1 0.00 0.20 -0.20 -0.03 0.08 -0.08 -0.02 0.27 -0.27 17 1 0.20 0.00 0.20 0.04 0.02 0.04 0.28 -0.03 0.28 4 5 6 T1 E E Frequencies -- 371.3493 374.8525 374.8526 Red. masses -- 1.0350 2.3856 2.3856 Frc consts -- 0.0841 0.1975 0.1975 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 0.02 0.00 -0.13 0.13 0.00 -0.07 -0.07 0.14 3 1 0.19 -0.19 0.00 -0.16 0.16 0.00 0.01 0.01 0.30 4 1 -0.03 0.22 -0.21 -0.26 0.07 -0.09 -0.15 -0.15 0.13 5 1 -0.22 0.03 0.21 -0.07 0.26 0.09 -0.15 -0.15 0.13 6 6 0.02 -0.02 0.00 0.13 -0.13 0.00 0.07 0.07 0.14 7 1 0.21 -0.03 0.21 0.07 -0.26 0.09 0.15 0.15 0.13 8 1 -0.18 0.18 0.00 0.16 -0.16 0.00 -0.01 -0.01 0.30 9 1 0.03 -0.21 -0.21 0.26 -0.07 -0.09 0.15 0.15 0.13 10 6 -0.02 -0.02 0.00 0.13 0.13 0.00 0.07 -0.07 -0.14 11 1 -0.03 -0.21 -0.21 0.26 0.07 0.09 0.15 -0.15 -0.13 12 1 -0.21 -0.03 0.21 0.07 0.26 -0.09 0.15 -0.15 -0.13 13 1 0.18 0.18 0.00 0.16 0.16 0.00 -0.01 0.01 -0.30 14 6 0.02 0.02 0.00 -0.13 -0.13 0.00 -0.07 0.07 -0.14 15 1 -0.18 -0.18 0.00 -0.16 -0.16 0.00 0.01 -0.01 -0.30 16 1 0.03 0.21 -0.21 -0.26 -0.07 0.09 -0.15 0.15 -0.13 17 1 0.21 0.03 0.21 -0.07 -0.26 -0.09 -0.15 0.15 -0.13 7 8 9 T2 T2 T2 Frequencies -- 470.7177 470.7178 470.7178 Red. masses -- 2.3758 2.3758 2.3758 Frc consts -- 0.3102 0.3102 0.3102 IR Inten -- 4.3386 4.3386 4.3386 Atom AN X Y Z X Y Z X Y Z 1 7 0.02 0.02 0.15 -0.11 0.11 0.00 0.10 0.10 -0.03 2 6 0.12 0.12 0.01 0.09 -0.09 0.00 0.04 0.04 0.16 3 1 0.03 0.02 -0.17 0.15 -0.15 0.00 0.13 0.13 0.33 4 1 0.20 0.20 0.02 0.31 -0.01 0.14 -0.06 -0.05 0.14 5 1 0.20 0.19 0.02 0.01 -0.31 -0.15 -0.05 -0.06 0.14 6 6 -0.09 -0.09 -0.05 0.09 -0.09 0.00 0.08 0.08 -0.15 7 1 -0.20 -0.21 -0.04 0.01 -0.31 0.15 0.03 0.02 -0.13 8 1 0.03 0.03 -0.29 0.15 -0.15 0.00 0.13 0.13 -0.23 9 1 -0.20 -0.20 -0.04 0.31 -0.01 -0.14 0.03 0.03 -0.14 10 6 0.09 -0.13 -0.02 -0.06 0.06 -0.15 -0.11 -0.07 0.00 11 1 0.13 -0.20 -0.04 0.02 -0.01 -0.14 -0.35 0.04 -0.14 12 1 0.20 -0.27 0.02 0.01 -0.02 -0.14 -0.05 -0.26 0.14 13 1 -0.04 -0.03 -0.23 -0.13 0.13 -0.29 -0.15 -0.15 0.05 14 6 -0.13 0.09 -0.02 -0.06 0.06 0.15 -0.07 -0.11 0.01 15 1 -0.03 -0.03 -0.22 -0.13 0.13 0.29 -0.15 -0.15 0.05 16 1 -0.27 0.20 0.02 0.02 -0.01 0.14 -0.26 -0.05 0.15 17 1 -0.20 0.13 -0.04 0.01 -0.02 0.14 0.04 -0.35 -0.14 10 11 12 A1 T2 T2 Frequencies -- 620.2990 692.1716 692.1716 Red. masses -- 4.2167 3.1526 3.1526 Frc consts -- 0.9559 0.8899 0.8899 IR Inten -- 0.0000 173.8800 173.8800 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 -0.14 0.20 0.03 0.15 0.07 0.18 2 6 -0.16 -0.16 -0.16 -0.08 0.00 -0.04 -0.16 -0.17 -0.15 3 1 -0.14 -0.14 -0.15 0.03 -0.05 0.01 -0.09 -0.08 -0.02 4 1 -0.15 -0.14 -0.14 0.30 0.14 0.18 0.03 -0.04 -0.07 5 1 -0.14 -0.15 -0.14 -0.16 -0.27 -0.20 0.03 0.16 0.02 6 6 0.16 0.16 -0.16 -0.05 0.04 0.02 0.02 0.00 0.06 7 1 0.14 0.15 -0.14 -0.18 -0.31 0.21 -0.11 -0.09 0.02 8 1 0.14 0.14 -0.15 0.08 0.00 -0.07 0.18 0.20 -0.33 9 1 0.15 0.14 -0.14 0.25 0.12 -0.18 -0.22 -0.17 0.11 10 6 0.16 -0.16 0.16 0.11 -0.10 0.15 -0.09 0.14 -0.08 11 1 0.15 -0.14 0.14 0.02 -0.10 0.04 -0.07 0.06 -0.12 12 1 0.14 -0.15 0.14 0.15 -0.12 0.11 0.14 -0.30 0.13 13 1 0.14 -0.14 0.15 -0.12 0.10 -0.27 -0.15 0.09 -0.12 14 6 -0.16 0.16 0.16 0.14 -0.13 -0.17 0.09 -0.03 -0.01 15 1 -0.14 0.14 0.15 -0.06 0.05 0.20 0.13 -0.19 -0.23 16 1 -0.15 0.14 0.14 -0.03 -0.07 -0.03 -0.32 0.19 0.16 17 1 -0.14 0.15 0.14 0.12 -0.07 -0.10 0.01 -0.05 -0.09 13 14 15 T2 T1 T1 Frequencies -- 692.1716 1045.8238 1045.8238 Red. masses -- 3.1526 1.1726 1.1726 Frc consts -- 0.8899 0.7556 0.7556 IR Inten -- 173.8800 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 -0.14 -0.12 0.16 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.02 0.09 0.03 -0.03 0.00 0.03 0.03 -0.06 3 1 -0.19 -0.19 -0.34 -0.07 0.04 -0.02 0.23 0.24 0.34 4 1 0.16 0.15 0.08 -0.16 -0.07 -0.15 -0.18 -0.21 -0.04 5 1 0.14 0.14 0.06 0.10 0.18 0.15 -0.20 -0.16 -0.02 6 6 0.17 0.17 -0.16 0.03 -0.03 0.00 0.03 0.03 0.06 7 1 0.02 -0.09 -0.02 0.10 0.18 -0.15 -0.20 -0.16 0.02 8 1 0.06 0.06 0.02 -0.07 0.04 0.02 0.23 0.24 -0.34 9 1 -0.07 0.03 -0.04 -0.16 -0.07 0.15 -0.18 -0.21 0.04 10 6 -0.10 0.04 -0.03 -0.03 0.03 0.06 -0.03 -0.03 0.00 11 1 0.33 -0.18 0.17 0.16 -0.20 0.02 0.18 -0.10 0.15 12 1 -0.05 0.10 -0.13 0.21 -0.18 0.04 -0.07 0.16 -0.15 13 1 -0.10 0.16 -0.17 -0.24 0.23 -0.34 0.04 0.07 -0.02 14 6 0.05 -0.11 -0.04 -0.03 0.03 -0.06 -0.03 -0.03 0.00 15 1 0.15 -0.09 -0.15 -0.24 0.23 0.34 0.04 0.07 0.02 16 1 0.11 -0.06 -0.13 0.16 -0.20 -0.02 0.18 -0.10 -0.15 17 1 -0.17 0.33 0.16 0.21 -0.18 -0.04 -0.07 0.16 0.15 16 17 18 T1 E E Frequencies -- 1045.8238 1126.5191 1126.5191 Red. masses -- 1.1726 1.2686 1.2686 Frc consts -- 0.7556 0.9485 0.9485 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.04 -0.04 0.00 -0.03 -0.03 0.06 -0.05 0.05 0.00 3 1 -0.08 0.08 0.00 -0.20 -0.20 -0.28 0.06 -0.06 0.00 4 1 -0.24 -0.13 -0.21 0.14 0.15 0.05 0.24 0.14 0.20 5 1 0.13 0.24 0.21 0.15 0.14 0.05 -0.14 -0.24 -0.20 6 6 -0.04 0.04 0.00 0.03 0.03 0.06 0.05 -0.05 0.00 7 1 -0.13 -0.24 0.21 -0.15 -0.14 0.05 0.14 0.24 -0.20 8 1 0.08 -0.08 0.00 0.20 0.20 -0.28 -0.06 0.06 0.00 9 1 0.24 0.13 -0.21 -0.14 -0.15 0.05 -0.24 -0.14 0.20 10 6 0.04 0.04 0.00 0.03 -0.03 -0.06 0.05 0.05 0.00 11 1 -0.24 0.13 -0.21 -0.14 0.15 -0.05 -0.24 0.14 -0.20 12 1 0.13 -0.24 0.21 -0.15 0.14 -0.05 0.14 -0.24 0.20 13 1 -0.08 -0.08 0.00 0.20 -0.20 0.28 -0.06 -0.06 0.00 14 6 -0.04 -0.04 0.00 -0.03 0.03 -0.06 -0.05 -0.05 0.00 15 1 0.08 0.08 0.00 -0.20 0.20 0.28 0.06 0.06 0.00 16 1 0.24 -0.13 -0.21 0.14 -0.15 -0.05 0.24 -0.14 -0.20 17 1 -0.13 0.24 0.21 0.15 -0.14 -0.05 -0.14 0.24 0.20 19 20 21 T2 T2 T2 Frequencies -- 1219.1241 1219.1241 1219.1241 Red. masses -- 1.1104 1.1104 1.1104 Frc consts -- 0.9724 0.9724 0.9724 IR Inten -- 202.9122 202.9122 202.9122 Atom AN X Y Z X Y Z X Y Z 1 7 0.01 -0.01 0.00 0.00 0.00 0.02 0.01 0.01 0.01 2 6 -0.02 0.02 0.00 0.00 0.00 -0.04 -0.04 -0.04 -0.03 3 1 0.01 0.00 0.01 0.14 0.14 0.24 0.14 0.14 0.33 4 1 0.13 0.09 0.09 0.03 0.00 0.00 0.39 0.18 0.18 5 1 -0.08 -0.11 -0.08 0.00 0.04 0.00 0.18 0.39 0.18 6 6 -0.02 0.02 0.00 0.02 0.02 -0.05 -0.03 -0.03 0.00 7 1 -0.08 -0.12 0.08 -0.11 -0.27 0.11 0.14 0.28 -0.14 8 1 0.00 -0.01 0.00 -0.20 -0.20 0.40 0.02 0.02 -0.11 9 1 0.13 0.08 -0.09 -0.28 -0.11 0.12 0.28 0.14 -0.14 10 6 -0.04 0.04 -0.02 0.00 0.02 -0.04 -0.02 -0.02 -0.01 11 1 0.36 -0.17 0.17 0.11 -0.02 0.03 0.16 -0.09 0.10 12 1 0.17 -0.36 0.17 0.08 -0.19 0.09 -0.06 0.07 -0.06 13 1 0.09 -0.09 0.24 0.17 -0.17 0.32 0.06 -0.05 0.11 14 6 -0.04 0.04 0.02 0.02 0.00 -0.04 -0.02 -0.03 -0.02 15 1 0.08 -0.08 -0.23 -0.17 0.17 0.32 -0.06 0.07 0.12 16 1 0.35 -0.17 -0.17 -0.20 0.08 0.09 0.05 -0.05 -0.06 17 1 0.17 -0.35 -0.16 -0.03 0.12 0.03 -0.10 0.18 0.11 22 23 24 T2 T2 T2 Frequencies -- 1276.9898 1276.9898 1276.9898 Red. masses -- 1.9463 1.9463 1.9463 Frc consts -- 1.8699 1.8699 1.8699 IR Inten -- 197.2906 197.2906 197.2906 Atom AN X Y Z X Y Z X Y Z 1 7 -0.08 -0.08 0.20 0.20 0.07 0.10 -0.10 0.21 0.05 2 6 0.03 0.04 -0.07 -0.04 0.01 0.00 0.05 -0.06 0.00 3 1 0.18 0.18 0.23 -0.08 -0.16 -0.22 -0.14 0.05 -0.09 4 1 -0.15 -0.20 -0.02 -0.09 -0.03 -0.01 -0.28 -0.14 -0.24 5 1 -0.20 -0.16 -0.02 -0.12 -0.27 -0.18 0.07 0.13 0.16 6 6 -0.01 -0.01 -0.04 -0.06 -0.01 -0.06 0.04 -0.07 -0.02 7 1 0.17 0.25 -0.09 0.07 -0.06 0.12 0.16 0.22 -0.19 8 1 0.01 0.01 -0.08 -0.16 -0.24 0.30 -0.18 0.01 0.12 9 1 0.25 0.18 -0.10 0.11 0.16 -0.05 -0.20 -0.06 0.22 10 6 0.05 0.01 -0.06 -0.05 -0.05 -0.02 0.01 -0.05 -0.04 11 1 -0.31 0.24 -0.16 0.05 -0.01 0.12 0.12 0.02 0.13 12 1 -0.13 0.09 0.05 -0.18 0.32 -0.24 -0.10 0.03 -0.01 13 1 0.03 -0.13 0.08 0.05 0.12 -0.08 0.24 -0.17 0.32 14 6 0.01 0.05 -0.06 -0.07 -0.03 -0.04 0.00 -0.04 0.02 15 1 -0.14 0.04 0.08 -0.03 0.20 0.16 0.20 -0.13 -0.28 16 1 0.09 -0.13 0.05 0.25 -0.20 -0.18 0.21 -0.06 -0.16 17 1 0.24 -0.31 -0.16 0.01 0.12 0.18 -0.02 -0.06 -0.02 25 26 27 A1 T2 T2 Frequencies -- 1379.1321 1391.1933 1391.1933 Red. masses -- 1.1719 1.0633 1.0633 Frc consts -- 1.3133 1.2125 1.2125 IR Inten -- 0.0000 25.5584 25.5584 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.02 -0.02 0.02 0.01 -0.01 -0.02 2 6 0.04 0.04 0.04 0.01 -0.03 0.02 0.03 -0.01 -0.02 3 1 -0.11 -0.11 -0.24 -0.25 0.28 0.07 -0.22 0.18 -0.10 4 1 -0.24 -0.11 -0.11 0.06 0.29 -0.26 0.16 -0.06 0.15 5 1 -0.11 -0.24 -0.11 -0.03 -0.17 -0.06 -0.30 -0.01 0.30 6 6 -0.04 -0.04 0.04 0.03 -0.01 0.02 0.01 -0.03 -0.02 7 1 0.11 0.24 -0.11 -0.28 -0.06 -0.26 0.02 -0.15 0.12 8 1 0.11 0.11 -0.24 -0.27 0.25 0.07 -0.18 0.21 -0.08 9 1 0.24 0.11 -0.11 0.17 0.04 -0.05 0.02 0.26 0.27 10 6 -0.04 0.04 -0.04 0.00 0.00 0.00 0.02 -0.01 -0.03 11 1 0.24 -0.11 0.11 -0.04 0.02 -0.03 0.10 0.24 0.29 12 1 0.11 -0.24 0.11 -0.01 0.03 -0.03 -0.28 -0.07 0.32 13 1 0.11 -0.11 0.24 -0.01 0.03 -0.03 -0.07 0.01 -0.17 14 6 0.04 -0.04 -0.04 0.01 -0.02 0.03 0.00 0.01 -0.01 15 1 -0.11 0.11 0.24 -0.04 0.05 0.17 -0.04 -0.02 -0.02 16 1 -0.24 0.11 0.11 0.07 0.26 -0.29 -0.04 -0.08 0.12 17 1 -0.11 0.24 0.11 -0.25 -0.07 -0.28 0.04 0.07 0.10 28 29 30 T2 E E Frequencies -- 1391.1933 1405.2225 1405.2225 Red. masses -- 1.0633 1.0571 1.0571 Frc consts -- 1.2125 1.2298 1.2298 IR Inten -- 25.5584 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 -0.01 0.02 0.01 0.01 -0.03 -0.02 0.02 0.00 3 1 0.03 0.05 0.11 -0.04 -0.04 -0.13 0.27 -0.27 0.00 4 1 0.00 0.16 -0.14 0.07 -0.22 0.25 -0.11 -0.17 0.10 5 1 0.14 -0.02 -0.13 -0.22 0.06 0.25 0.17 0.11 -0.10 6 6 -0.01 -0.01 -0.02 -0.01 -0.01 -0.03 0.02 -0.02 0.00 7 1 0.18 -0.03 0.18 0.22 -0.06 0.25 -0.17 -0.11 -0.10 8 1 0.03 0.06 -0.13 0.04 0.04 -0.13 -0.27 0.27 0.00 9 1 -0.02 0.20 0.19 -0.07 0.22 0.25 0.11 0.17 0.10 10 6 -0.03 -0.03 0.00 -0.01 0.01 0.03 0.02 0.02 0.00 11 1 -0.13 0.22 0.16 -0.07 -0.22 -0.25 0.11 -0.17 -0.10 12 1 0.17 -0.15 -0.10 0.22 0.06 -0.25 -0.17 0.11 0.10 13 1 0.32 0.33 -0.02 0.04 -0.04 0.13 -0.27 -0.27 0.00 14 6 -0.03 -0.03 0.00 0.01 -0.01 0.03 -0.02 -0.02 0.00 15 1 0.33 0.33 -0.01 -0.04 0.04 0.13 0.27 0.27 0.00 16 1 -0.15 0.19 -0.11 0.07 0.22 -0.25 -0.11 0.17 -0.10 17 1 0.21 -0.14 0.14 -0.22 -0.06 -0.25 0.17 -0.11 0.10 31 32 33 T1 T1 T1 Frequencies -- 1452.5369 1452.5369 1452.5369 Red. masses -- 1.0534 1.0534 1.0534 Frc consts -- 1.3095 1.3095 1.3095 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 0.00 0.02 0.00 0.02 -0.03 0.02 -0.02 0.00 3 1 0.19 -0.12 0.10 0.05 -0.16 -0.15 -0.26 0.26 0.00 4 1 -0.12 0.04 -0.13 0.02 -0.27 0.29 0.12 0.18 -0.09 5 1 0.24 0.02 -0.22 -0.14 0.12 0.22 -0.18 -0.12 0.09 6 6 -0.02 0.00 -0.02 0.00 0.02 0.03 -0.02 0.02 0.00 7 1 0.24 0.02 0.23 -0.14 0.12 -0.22 0.18 0.12 0.09 8 1 0.19 -0.12 -0.10 0.05 -0.16 0.15 0.26 -0.26 0.00 9 1 -0.12 0.04 0.13 0.02 -0.28 -0.29 -0.12 -0.18 -0.09 10 6 0.02 0.00 -0.03 0.00 -0.02 -0.02 0.02 0.02 0.00 11 1 0.12 0.14 0.22 -0.02 0.24 0.22 0.12 -0.18 -0.09 12 1 -0.28 -0.02 0.29 -0.04 -0.12 0.13 -0.18 0.12 0.09 13 1 -0.16 -0.05 -0.15 0.12 0.19 -0.10 -0.26 -0.26 0.00 14 6 0.02 0.00 0.03 0.00 -0.02 0.02 -0.02 -0.02 0.00 15 1 -0.16 -0.05 0.15 0.12 0.19 0.10 0.26 0.26 0.00 16 1 0.12 0.14 -0.22 -0.02 0.24 -0.23 -0.12 0.18 -0.09 17 1 -0.27 -0.02 -0.29 -0.04 -0.12 -0.13 0.18 -0.12 0.09 34 35 36 T2 T2 T2 Frequencies -- 2895.7440 2895.7440 2895.7440 Red. masses -- 1.0330 1.0330 1.0330 Frc consts -- 5.1037 5.1037 5.1037 IR Inten -- 251.3396 251.3396 251.3396 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 -0.02 0.00 0.02 0.01 0.02 -0.01 0.01 0.00 3 1 0.22 0.22 -0.21 -0.19 -0.18 0.19 -0.03 -0.04 0.04 4 1 -0.14 0.14 0.13 0.23 -0.23 -0.23 0.10 -0.11 -0.11 5 1 0.14 -0.14 0.13 -0.25 0.25 -0.26 0.01 0.00 0.00 6 6 0.02 0.02 0.00 0.02 0.01 -0.02 -0.01 0.01 0.00 7 1 -0.14 0.14 0.13 -0.25 0.25 0.26 0.01 0.00 0.00 8 1 -0.22 -0.22 -0.21 -0.19 -0.18 -0.19 -0.04 -0.04 -0.04 9 1 0.14 -0.14 0.13 0.23 -0.23 0.23 0.11 -0.11 0.11 10 6 -0.02 0.02 0.00 -0.01 -0.01 0.00 0.01 -0.02 0.02 11 1 -0.14 -0.14 0.13 0.00 0.01 0.00 0.25 0.25 -0.26 12 1 0.14 0.14 0.13 0.11 0.10 0.11 -0.23 -0.23 -0.23 13 1 0.22 -0.22 -0.21 0.04 -0.03 -0.04 -0.18 0.19 0.19 14 6 0.02 -0.02 0.00 -0.01 -0.01 0.00 0.01 -0.02 -0.02 15 1 -0.22 0.22 -0.21 0.04 -0.04 0.04 -0.18 0.19 -0.19 16 1 0.13 0.14 0.13 0.00 0.01 0.00 0.25 0.25 0.26 17 1 -0.14 -0.13 0.13 0.11 0.11 -0.11 -0.23 -0.23 0.23 37 38 39 A1 E E Frequencies -- 2920.1624 2983.1985 2983.1985 Red. masses -- 1.0232 1.1031 1.1031 Frc consts -- 5.1406 5.7839 5.7839 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.01 0.01 0.02 0.02 -0.04 0.03 -0.03 0.00 3 1 -0.16 -0.16 0.17 -0.24 -0.24 0.23 0.00 0.00 0.00 4 1 0.17 -0.16 -0.16 -0.12 0.12 0.12 -0.20 0.20 0.20 5 1 -0.16 0.17 -0.16 0.12 -0.12 0.12 -0.20 0.20 -0.20 6 6 -0.01 -0.01 0.01 -0.02 -0.02 -0.04 -0.03 0.03 0.00 7 1 0.16 -0.17 -0.16 -0.12 0.12 0.12 0.20 -0.20 -0.20 8 1 0.16 0.16 0.17 0.24 0.24 0.23 0.00 0.00 0.00 9 1 -0.17 0.16 -0.16 0.12 -0.12 0.12 0.20 -0.20 0.20 10 6 -0.01 0.01 -0.01 -0.02 0.02 0.04 -0.03 -0.03 0.00 11 1 -0.17 -0.16 0.16 0.12 0.12 -0.12 0.20 0.20 -0.20 12 1 0.16 0.17 0.16 -0.12 -0.12 -0.12 0.20 0.20 0.20 13 1 0.16 -0.16 -0.17 0.24 -0.24 -0.23 0.00 0.00 0.00 14 6 0.01 -0.01 -0.01 0.02 -0.02 0.04 0.03 0.03 0.00 15 1 -0.16 0.16 -0.17 -0.24 0.24 -0.23 0.00 0.00 0.00 16 1 0.17 0.16 0.16 -0.12 -0.12 -0.12 -0.20 -0.20 -0.20 17 1 -0.16 -0.17 0.16 0.12 0.12 -0.12 -0.20 -0.20 0.20 40 41 42 T2 T2 T2 Frequencies -- 2990.9012 2990.9012 2990.9012 Red. masses -- 1.1002 1.1002 1.1002 Frc consts -- 5.7987 5.7987 5.7987 IR Inten -- 494.2381 494.2381 494.2381 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.04 -0.01 0.04 -0.02 -0.01 -0.01 -0.01 0.04 3 1 -0.17 -0.18 0.17 -0.13 -0.12 0.12 0.19 0.19 -0.19 4 1 0.12 -0.13 -0.12 -0.21 0.21 0.21 0.15 -0.15 -0.16 5 1 0.15 -0.15 0.15 -0.19 0.18 -0.18 -0.16 0.16 -0.17 6 6 -0.01 0.04 0.02 0.04 -0.02 0.01 0.01 0.01 0.04 7 1 0.16 -0.16 -0.16 -0.19 0.18 0.18 0.15 -0.15 -0.16 8 1 -0.18 -0.19 -0.18 -0.13 -0.12 -0.12 -0.18 -0.18 -0.18 9 1 0.11 -0.12 0.11 -0.20 0.21 -0.21 -0.16 0.16 -0.16 10 6 0.02 0.04 0.01 0.04 0.01 -0.02 -0.01 0.01 0.04 11 1 -0.18 -0.19 0.18 -0.15 -0.16 0.16 0.16 0.16 -0.17 12 1 -0.22 -0.21 -0.22 -0.13 -0.12 -0.12 -0.15 -0.15 -0.16 13 1 0.13 -0.14 -0.13 -0.18 0.18 0.18 0.18 -0.18 -0.18 14 6 0.02 0.04 -0.01 0.04 0.01 0.02 0.01 -0.01 0.04 15 1 0.12 -0.13 0.12 -0.18 0.18 -0.17 -0.19 0.19 -0.19 16 1 -0.18 -0.19 -0.19 -0.15 -0.16 -0.16 -0.15 -0.15 -0.16 17 1 -0.21 -0.20 0.21 -0.13 -0.12 0.12 0.16 0.16 -0.17 43 44 45 T1 T1 T1 Frequencies -- 3039.8003 3039.8003 3039.8003 Red. masses -- 1.1044 1.1044 1.1044 Frc consts -- 6.0124 6.0124 6.0124 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.03 0.03 0.00 0.00 0.03 -0.03 -0.03 0.00 0.04 3 1 0.00 0.00 0.00 -0.17 -0.17 0.18 0.22 0.22 -0.23 4 1 0.21 -0.20 -0.20 0.03 -0.02 -0.03 0.21 -0.20 -0.20 5 1 0.20 -0.21 0.20 0.20 -0.21 0.20 -0.03 0.03 -0.02 6 6 0.03 -0.03 0.00 0.00 0.03 0.03 -0.03 0.00 -0.04 7 1 -0.20 0.21 0.20 0.20 -0.21 -0.20 -0.03 0.03 0.02 8 1 0.00 0.00 0.00 -0.17 -0.17 -0.18 0.22 0.22 0.23 9 1 -0.21 0.20 -0.20 0.03 -0.02 0.03 0.21 -0.20 0.20 10 6 -0.03 -0.03 0.00 0.00 -0.03 -0.04 0.03 0.00 -0.03 11 1 0.21 0.20 -0.20 -0.03 -0.03 0.02 -0.21 -0.20 0.20 12 1 0.20 0.21 0.20 0.20 0.21 0.20 -0.02 -0.03 -0.03 13 1 0.00 0.00 0.00 -0.22 0.22 0.23 -0.17 0.17 0.18 14 6 0.03 0.03 0.00 0.00 -0.03 0.04 0.03 0.00 0.03 15 1 0.00 0.00 0.00 -0.22 0.22 -0.23 -0.17 0.17 -0.18 16 1 -0.21 -0.20 -0.20 -0.03 -0.03 -0.02 -0.21 -0.20 -0.20 17 1 -0.20 -0.21 0.20 0.20 0.21 -0.20 -0.03 -0.03 0.03 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Molecular mass: 74.09697 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 395.28487 395.28487 395.28487 X 0.83205 -0.55470 0.00000 Y 0.55470 0.83205 0.00000 Z 0.00000 0.00000 1.00000 This molecule is a spherical top. Rotational symmetry number 12. Rotational temperatures (Kelvin) 0.21912 0.21912 0.21912 Rotational constants (GHZ): 4.56567 4.56567 4.56567 Zero-point vibrational energy 404139.2 (Joules/Mol) 96.59158 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 472.72 534.29 534.29 534.29 539.33 (Kelvin) 539.33 677.26 677.26 677.26 892.47 995.88 995.88 995.88 1504.71 1504.71 1504.71 1620.81 1620.81 1754.05 1754.05 1754.05 1837.30 1837.30 1837.30 1984.26 2001.61 2001.61 2001.61 2021.80 2021.80 2089.87 2089.87 2089.87 4166.32 4166.32 4166.32 4201.46 4292.15 4292.15 4303.23 4303.23 4303.23 4373.59 4373.59 4373.59 Zero-point correction= 0.153928 (Hartree/Particle) Thermal correction to Energy= 0.160352 Thermal correction to Enthalpy= 0.161296 Thermal correction to Gibbs Free Energy= 0.127195 Sum of electronic and zero-point Energies= -214.093864 Sum of electronic and thermal Energies= -214.087441 Sum of electronic and thermal Enthalpies= -214.086497 Sum of electronic and thermal Free Energies= -214.120598 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 100.623 26.166 71.773 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 38.824 Rotational 0.889 2.981 20.689 Vibrational 98.845 20.205 10.883 Vibration 1 0.712 1.618 1.267 Vibration 2 0.743 1.531 1.074 Vibration 3 0.743 1.531 1.074 Vibration 4 0.743 1.531 1.074 Vibration 5 0.746 1.524 1.060 Vibration 6 0.746 1.524 1.060 Vibration 7 0.828 1.315 0.736 Vibration 8 0.828 1.315 0.736 Vibration 9 0.828 1.315 0.736 Vibration 10 0.980 0.989 0.416 Q Log10(Q) Ln(Q) Total Bot 0.312380D-58 -58.505317 -134.713472 Total V=0 0.198024D+13 12.296718 28.314241 Vib (Bot) 0.840362D-70 -70.075534 -161.354879 Vib (Bot) 1 0.569187D+00 -0.244745 -0.563546 Vib (Bot) 2 0.489812D+00 -0.309971 -0.713735 Vib (Bot) 3 0.489812D+00 -0.309971 -0.713735 Vib (Bot) 4 0.489812D+00 -0.309971 -0.713735 Vib (Bot) 5 0.484066D+00 -0.315095 -0.725533 Vib (Bot) 6 0.484066D+00 -0.315095 -0.725533 Vib (Bot) 7 0.358117D+00 -0.445975 -1.026894 Vib (Bot) 8 0.358117D+00 -0.445975 -1.026894 Vib (Bot) 9 0.358117D+00 -0.445975 -1.026894 Vib (Bot) 10 0.235684D+00 -0.627670 -1.445263 Vib (V=0) 0.532724D+01 0.726502 1.672833 Vib (V=0) 1 0.125761D+01 0.099546 0.229214 Vib (V=0) 2 0.119994D+01 0.079159 0.182271 Vib (V=0) 3 0.119994D+01 0.079159 0.182271 Vib (V=0) 4 0.119994D+01 0.079159 0.182271 Vib (V=0) 5 0.119593D+01 0.077706 0.178925 Vib (V=0) 6 0.119593D+01 0.077706 0.178925 Vib (V=0) 7 0.111502D+01 0.047282 0.108871 Vib (V=0) 8 0.111502D+01 0.047282 0.108871 Vib (V=0) 9 0.111502D+01 0.047282 0.108871 Vib (V=0) 10 0.105276D+01 0.022331 0.051418 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.250701D+08 7.399156 17.037186 Rotational 0.741362D+04 3.870030 8.911074 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.000000000 2 6 0.000163531 0.000163531 0.000163531 3 1 -0.000082671 -0.000082671 0.000107595 4 1 0.000107595 -0.000082671 -0.000082671 5 1 -0.000082671 0.000107595 -0.000082671 6 6 -0.000163531 -0.000163531 0.000163531 7 1 0.000082671 -0.000107595 -0.000082671 8 1 0.000082671 0.000082671 0.000107595 9 1 -0.000107595 0.000082671 -0.000082671 10 6 -0.000163531 0.000163531 -0.000163531 11 1 -0.000107595 -0.000082671 0.000082671 12 1 0.000082671 0.000107595 0.000082671 13 1 0.000082671 -0.000082671 -0.000107595 14 6 0.000163531 -0.000163531 -0.000163531 15 1 -0.000082671 0.000082671 -0.000107595 16 1 0.000107595 0.000082671 0.000082671 17 1 -0.000082671 -0.000107595 0.000082671 ------------------------------------------------------------------- Cartesian Forces: Max 0.000163531 RMS 0.000110601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00412 0.00558 0.00558 0.00558 0.01157 Eigenvalues --- 0.01157 0.01647 0.01647 0.01647 0.04104 Eigenvalues --- 0.05284 0.05284 0.05284 0.05780 0.05780 Eigenvalues --- 0.05780 0.06664 0.06664 0.09631 0.09631 Eigenvalues --- 0.09631 0.10573 0.10573 0.10573 0.12645 Eigenvalues --- 0.12645 0.12990 0.12990 0.12990 0.21398 Eigenvalues --- 0.39655 0.39655 0.39655 0.46945 0.47710 Eigenvalues --- 0.47710 0.47710 0.69627 0.69627 0.69627 Eigenvalues --- 0.79262 0.79262 0.79262 0.80993 0.80993 Angle between quadratic step and forces= 53.89 degrees. ClnCor: largest displacement from symmetrization is 5.25D-11 for atom 16. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 3.85D-16 for atom 2. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 1.66749 0.00016 0.00000 0.00058 0.00058 1.66807 Y2 1.66749 0.00016 0.00000 0.00058 0.00058 1.66807 Z2 1.66749 0.00016 0.00000 0.00058 0.00058 1.66807 X3 2.80980 -0.00008 0.00000 0.00024 0.00024 2.81005 Y3 2.80980 -0.00008 0.00000 0.00024 0.00024 2.81005 Z3 0.36002 0.00011 0.00000 0.00089 0.00089 0.36091 X4 0.36002 0.00011 0.00000 0.00089 0.00089 0.36091 Y4 2.80980 -0.00008 0.00000 0.00024 0.00024 2.81005 Z4 2.80980 -0.00008 0.00000 0.00024 0.00024 2.81005 X5 2.80980 -0.00008 0.00000 0.00024 0.00024 2.81005 Y5 0.36002 0.00011 0.00000 0.00089 0.00089 0.36091 Z5 2.80980 -0.00008 0.00000 0.00024 0.00024 2.81005 X6 -1.66749 -0.00016 0.00000 -0.00058 -0.00058 -1.66807 Y6 -1.66749 -0.00016 0.00000 -0.00058 -0.00058 -1.66807 Z6 1.66749 0.00016 0.00000 0.00058 0.00058 1.66807 X7 -2.80980 0.00008 0.00000 -0.00024 -0.00024 -2.81005 Y7 -0.36002 -0.00011 0.00000 -0.00089 -0.00089 -0.36091 Z7 2.80980 -0.00008 0.00000 0.00024 0.00024 2.81005 X8 -2.80980 0.00008 0.00000 -0.00024 -0.00024 -2.81005 Y8 -2.80980 0.00008 0.00000 -0.00024 -0.00024 -2.81005 Z8 0.36002 0.00011 0.00000 0.00089 0.00089 0.36091 X9 -0.36002 -0.00011 0.00000 -0.00089 -0.00089 -0.36091 Y9 -2.80980 0.00008 0.00000 -0.00024 -0.00024 -2.81005 Z9 2.80980 -0.00008 0.00000 0.00024 0.00024 2.81005 X10 -1.66749 -0.00016 0.00000 -0.00058 -0.00058 -1.66807 Y10 1.66749 0.00016 0.00000 0.00058 0.00058 1.66807 Z10 -1.66749 -0.00016 0.00000 -0.00058 -0.00058 -1.66807 X11 -0.36002 -0.00011 0.00000 -0.00089 -0.00089 -0.36091 Y11 2.80980 -0.00008 0.00000 0.00024 0.00024 2.81005 Z11 -2.80980 0.00008 0.00000 -0.00024 -0.00024 -2.81005 X12 -2.80980 0.00008 0.00000 -0.00024 -0.00024 -2.81005 Y12 0.36002 0.00011 0.00000 0.00089 0.00089 0.36091 Z12 -2.80980 0.00008 0.00000 -0.00024 -0.00024 -2.81005 X13 -2.80980 0.00008 0.00000 -0.00024 -0.00024 -2.81005 Y13 2.80980 -0.00008 0.00000 0.00024 0.00024 2.81005 Z13 -0.36002 -0.00011 0.00000 -0.00089 -0.00089 -0.36091 X14 1.66749 0.00016 0.00000 0.00058 0.00058 1.66807 Y14 -1.66749 -0.00016 0.00000 -0.00058 -0.00058 -1.66807 Z14 -1.66749 -0.00016 0.00000 -0.00058 -0.00058 -1.66807 X15 2.80980 -0.00008 0.00000 0.00024 0.00024 2.81005 Y15 -2.80980 0.00008 0.00000 -0.00024 -0.00024 -2.81005 Z15 -0.36002 -0.00011 0.00000 -0.00089 -0.00089 -0.36091 X16 0.36002 0.00011 0.00000 0.00089 0.00089 0.36091 Y16 -2.80980 0.00008 0.00000 -0.00024 -0.00024 -2.81005 Z16 -2.80980 0.00008 0.00000 -0.00024 -0.00024 -2.81005 X17 2.80980 -0.00008 0.00000 0.00024 0.00024 2.81005 Y17 -0.36002 -0.00011 0.00000 -0.00089 -0.00089 -0.36091 Z17 -2.80980 0.00008 0.00000 -0.00024 -0.00024 -2.81005 Item Value Threshold Converged? Maximum Force 0.000164 0.000450 YES RMS Force 0.000111 0.000300 YES Maximum Displacement 0.000888 0.001800 YES RMS Displacement 0.000541 0.001200 YES Predicted change in Energy=-8.987881D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-050|Freq|UB3LYP|6-31G(d,p)|C4H12N1(2)|S G2317|22-May-2019|0||# freq ub3lyp/6-31g(d,p) pop=(nbo,full) geom=conn ectivity||[N(CH3)4]+ frequency||0,2|N,0.,0.,0.|C,0.8824,0.8824,0.8824| H,1.486883,1.486883,0.190517|H,0.190517,1.486883,1.486883|H,1.486883,0 .190517,1.486883|C,-0.8824,-0.8824,0.8824|H,-1.486883,-0.190517,1.4868 83|H,-1.486883,-1.486883,0.190517|H,-0.190517,-1.486883,1.486883|C,-0. 8824,0.8824,-0.8824|H,-0.190517,1.486883,-1.486883|H,-1.486883,0.19051 7,-1.486883|H,-1.486883,1.486883,-0.190517|C,0.8824,-0.8824,-0.8824|H, 1.486883,-1.486883,-0.190517|H,0.190517,-1.486883,-1.486883|H,1.486883 ,-0.190517,-1.486883||Version=EM64W-G09RevD.01|State=2-A1|HF=-214.2477 929|S2=0.751172|S2-1=0.|S2A=0.750001|RMSD=8.732e-009|RMSF=1.106e-004|Z eroPoint=0.1539285|Thermal=0.1603522|Dipole=0.,0.,0.|DipoleDeriv=-0.04 05547,0.,0.,0.,-0.0405547,0.,0.,0.,-0.0405547,0.1526312,-0.4157348,-0. 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File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed May 22 17:17:56 2019.